N-(3-methoxypropyl)-1-methyl-5-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 385279
• Molecular Formular: C21H26N6O3S
• Molecular Mass: 442.53454
• Monoisotopic Mass: 442.17870972
• SMILES: c12c(nn(c1CCN(C(=O)c1cc(n[nH]1)c1sc(cc1)C)C2)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1[nH]nc(c1)c1ccc(s1)C)C
• InChI: InChI=1S/C21H26N6O3S/c1-13-5-6-18(31-13)15-11-16(24-23-15)21(29)27-9-7-17-14(12-27)19(25-26(17)2)20(28)22-8-4-10-30-3/h5-6,11H,4,7-10,12H2,1-3H3,(H,22,28)(H,23,24)
• InChIKey: HJUDBFGRURLLKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-1-methyl-5-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-(3-methoxypropyl)-1-methyl-5-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-(3-methoxypropyl)-1-methyl-5-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.95967
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3080279
• LogD (pH = 7.4): 1.2966641
• Log P: 1.3081801
• Molar Refractivity: 131.5306 cm^3
• Polarizability: 45.257717 Å^3
• Polar Surface Area: 105.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.07
• LOG S: -6.56
• Polar Surface Area: 105.14 Å^2
• Rotatable Bonds: 6