N-cyclopentyl-1-(2-methylpropyl)-5-[2-(pyridin-3-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 398484
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1cnccc1)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)Cc1cccnc1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C23H31N5O2/c1-16(2)14-28-20-9-11-27(21(29)12-17-6-5-10-24-13-17)15-19(20)22(26-28)23(30)25-18-7-3-4-8-18/h5-6,10,13,16,18H,3-4,7-9,11-12,14-15H2,1-2H3,(H,25,30)
• InChIKey: WWFBVTIBPJHOLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-(2-methylpropyl)-5-[2-(pyridin-3-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-(2-methylpropyl)-5-[2-(pyridin-3-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-isobutyl-5-(3-pyridinylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.105652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8953898
• LogD (pH = 7.4): 1.9752773
• Log P: 1.9764242
• 摩尔折射率: 127.3983 cm^3
• 极化性: 44.12756 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.46
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5