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

• ChemBase编号: 324184
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCC(c1ncccc1)O
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCC(c1ccccn1)O
• InChI: InChI=1S/C16H22N6O2/c17-11-4-6-12(7-5-11)22-10-14(20-21-22)16(24)19-9-15(23)13-3-1-2-8-18-13/h1-3,8,10-12,15,23H,4-7,9,17H2,(H,19,24)/t11-,12+,15?
• InChIKey: ANKLWJYSASGSGQ-ODOQXGPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.70321
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.1780841
• LogD (pH = 7.4): -2.8439527
• Log P: -0.28124282
• 摩尔折射率: 99.2338 cm^3
• 极化性: 33.90547 Å^3
• 极化表面积: 118.95 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: 6
• 质子供体: 3
• Log P: -1.66
• LOG S: -0.2
• 极化表面积: 118.95 Å^2
• 可自由旋转的化学键: 5