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

• ChemBase编号: 526485
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCCc1ncccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C16H22N6O/c17-12-4-6-14(7-5-12)22-11-15(20-21-22)16(23)19-10-8-13-3-1-2-9-18-13/h1-3,9,11-12,14H,4-8,10,17H2,(H,19,23)/t12-,14+
• InChIKey: GALXXOUAZOTDFY-XBXGTLAGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.743174
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4605103
• LogD (pH = 7.4): -2.1288846
• Log P: 0.44016528
• 摩尔折射率: 97.8956 cm^3
• 极化性: 33.261482 Å^3
• 极化表面积: 98.72 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: 5
• 质子供体: 2
• Log P: -0.82
• LOG S: -0.8
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5