5-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 555490
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c12c(nn(c1CCN(C2)Cc1c(n2nccc2)ccc(c1)OC)C)C(=O)N
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2c(C1)c(nn2C)C(=O)N)n1cccn1
• InChI: InChI=1S/C19H22N6O2/c1-23-17-6-9-24(12-15(17)18(22-23)19(20)26)11-13-10-14(27-2)4-5-16(13)25-8-3-7-21-25/h3-5,7-8,10H,6,9,11-12H2,1-2H3,(H2,20,26)
• InChIKey: HOVYLLYQCQQPDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.65209
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6657874
• LogD (pH = 7.4): 0.7782495
• Log P: 0.96280175
• 摩尔折射率: 114.9455 cm^3
• 极化性: 39.009666 Å^3
• 极化表面积: 91.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.82
• 极化表面积: 91.2 Å^2
• 可自由旋转的化学键: 5