N-benzyl-1-methyl-5-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 637683
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c12c(nn(c1CCN(C2)C(CCn1nccc1)C)C)C(=O)NCc1ccccc1
• Canonical SMILES: CC(N1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1)CCn1cccn1
• InChI: InChI=1S/C22H28N6O/c1-17(9-14-28-12-6-11-24-28)27-13-10-20-19(16-27)21(25-26(20)2)22(29)23-15-18-7-4-3-5-8-18/h3-8,11-12,17H,9-10,13-16H2,1-2H3,(H,23,29)
• InChIKey: RBPNJLZSGUZNMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.091658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.374809
• LogD (pH = 7.4): 1.3694944
• Log P: 1.9644463
• 摩尔折射率: 137.2939 cm^3
• 极化性: 43.100662 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -4.96
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7