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

• ChemBase编号: 355450
• 分子式: C22H33N7O2
• 平均质量: 427.54312
• 单一同位素质量: 427.26957333
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cn1nc(nc1C)C)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)Cn1nc(nc1C)C)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C22H33N7O2/c1-14(2)11-29-19-9-10-27(20(30)13-28-16(4)23-15(3)25-28)12-18(19)21(26-29)22(31)24-17-7-5-6-8-17/h14,17H,5-13H2,1-4H3,(H,24,31)
• InChIKey: LRMWSMYLKOAMRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2711673
• LogD (pH = 7.4): 1.2719567
• Log P: 1.2719668
• 摩尔折射率: 141.4748 cm^3
• 极化性: 44.518074 Å^3
• 极化表面积: 97.94 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: 7
• 质子供体: 1
• Log P: 1.49
• LOG S: -5.75
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 5