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

• ChemBase编号: 322415
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccc(cc1)C)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1ccc(cc1)C)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C24H32N4O2/c1-16(2)14-28-21-12-13-27(24(30)18-10-8-17(3)9-11-18)15-20(21)22(26-28)23(29)25-19-6-4-5-7-19/h8-11,16,19H,4-7,12-15H2,1-3H3,(H,25,29)
• InChIKey: WRJPFKFRXNISAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.10557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.727352
• LogD (pH = 7.4): 3.7273526
• Log P: 3.7273526
• 摩尔折射率: 130.545 cm^3
• 极化性: 44.726013 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -6.66
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4