4-(4-methoxyphenyl)-2-methyl-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazine

• ChemBase ID: 422107
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C20H27N5O2/c1-14-12-24(15-4-6-16(27-3)7-5-15)10-11-25(14)20(26)19-17-13-23(2)9-8-18(17)21-22-19/h4-7,14H,8-13H2,1-3H3,(H,21,22)
• InChIKey: NPPWDKIGYNHWCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-2-methyl-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazine
• IUPAC Traditional name: 4-(4-methoxyphenyl)-2-methyl-1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazine
• Synonyms: 3-{[4-(4-methoxyphenyl)-2-methyl-1-piperazinyl]carbonyl}-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.87821
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.036396578
• LogD (pH = 7.4): 1.463205
• Log P: 1.631001
• Molar Refractivity: 107.516 cm^3
• Polarizability: 39.79664 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.32
• LOG S: -2.93
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 3