1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 517756
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(n2nnc(c2)C(=O)NC2CC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)C(=O)c1n[nH]c2c1CCC2)NC1CC1
• InChI: InChI=1S/C18H23N7O2/c26-17(19-11-4-5-11)15-10-25(23-21-15)12-6-8-24(9-7-12)18(27)16-13-2-1-3-14(13)20-22-16/h10-12H,1-9H2,(H,19,26)(H,20,22)
• InChIKey: TZRBBFUHAPOVIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-N-cyclopropyl-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.832789
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.51564544
• LogD (pH = 7.4): 0.51563543
• Log P: 0.5156497
• 摩尔折射率: 110.7536 cm^3
• 极化性: 36.37154 Å^3
• 极化表面积: 108.8 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: 5
• 质子供体: 2
• Log P: -1.65
• LOG S: -1.79
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 4