1-methyl-N-[2-(morpholin-4-yl)ethyl]-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 320491
• Molecular Formular: C23H31N5O3S
• Molecular Mass: 457.58894
• Monoisotopic Mass: 457.21476088
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(sc1)CCCC3)C2)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1csc2c1CCCC2)C)NCCN1CCOCC1
• InChI: InChI=1S/C23H31N5O3S/c1-26-19-6-8-28(23(30)18-15-32-20-5-3-2-4-16(18)20)14-17(19)21(25-26)22(29)24-7-9-27-10-12-31-13-11-27/h15H,2-14H2,1H3,(H,24,29)
• InChIKey: UXRKEMZMGNTGBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[2-(morpholin-4-yl)ethyl]-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-methyl-N-[2-(morpholin-4-yl)ethyl]-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-methyl-N-[2-(4-morpholinyl)ethyl]-5-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.987263
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2989781
• LogD (pH = 7.4): 1.7692475
• Log P: 1.780206
• Molar Refractivity: 136.9661 cm^3
• Polarizability: 46.701588 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.22
• LOG S: -4.67
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5