N-cyclopropyl-1-(2-{1-[3-(1H-indol-3-yl)propanoyl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 829043
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: c1(nnn(c1)CCC1N(C(=O)CCc2c[nH]c3c2cccc3)CCCC1)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H30N6O2/c31-23(11-8-17-15-25-21-7-2-1-6-20(17)21)30-13-4-3-5-19(30)12-14-29-16-22(27-28-29)24(32)26-18-9-10-18/h1-2,6-7,15-16,18-19,25H,3-5,8-14H2,(H,26,32)
• InChIKey: IAJHKDBOGYGDTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(2-{1-[3-(1H-indol-3-yl)propanoyl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(2-{1-[3-(1H-indol-3-yl)propanoyl]piperidin-2-yl}ethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-(2-{1-[3-(1H-indol-3-yl)propanoyl]-2-piperidinyl}ethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843107
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.539263
• LogD (pH = 7.4): 2.5392497
• Log P: 2.5392635
• 摩尔折射率: 133.51 cm^3
• 极化性: 47.586933 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.53
• LOG S: -6.62
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 8