N-cyclopentyl-1-methyl-5-[4-(piperidin-1-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 652742
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccc(N2CCCCC2)cc1)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)NC1CCCC1)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C25H33N5O2/c1-28-22-13-16-30(17-21(22)23(27-28)24(31)26-19-7-3-4-8-19)25(32)18-9-11-20(12-10-18)29-14-5-2-6-15-29/h9-12,19H,2-8,13-17H2,1H3,(H,26,31)
• InChIKey: AXTNNLSTIGBZKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-methyl-5-[4-(piperidin-1-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-methyl-5-[4-(piperidin-1-yl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-methyl-5-[4-(1-piperidinyl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.112365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9133766
• LogD (pH = 7.4): 2.9278502
• Log P: 2.9280381
• 摩尔折射率: 138.3302 cm^3
• 极化性: 47.06058 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -6.99
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4