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

• ChemBase编号: 560231
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C19H26N6O/c20-15-5-7-16(8-6-15)25-13-17(22-23-25)19(26)21-10-12-24-11-9-14-3-1-2-4-18(14)24/h1-4,13,15-16H,5-12,20H2,(H,21,26)/t15-,16+
• InChIKey: ABTPAXWISKVLBW-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.732001
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2994643
• LogD (pH = 7.4): -1.0039836
• Log P: 1.5629625
• 摩尔折射率: 113.0899 cm^3
• 极化性: 38.169937 Å^3
• 极化表面积: 89.07 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: 2
• Log P: 0.62
• LOG S: -2.31
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5