N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 829774
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C20H28N6O/c27-20(22-11-14-25-12-8-16-5-1-2-7-19(16)25)18-15-26(24-23-18)13-9-17-6-3-4-10-21-17/h1-2,5,7,15,17,21H,3-4,6,8-14H2,(H,22,27)
• InChIKey: MHHBXHPPPWEYCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.73716
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2045828
• LogD (pH = 7.4): -0.78064173
• Log P: 1.8687825
• 摩尔折射率: 118.1507 cm^3
• 极化性: 40.00912 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.89
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 7