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

• ChemBase编号: 786049
• 分子式: C17H29N5OS
• 平均质量: 351.51006
• 单一同位素质量: 351.20928157
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCSC1CCCCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCSC1CCCCC1
• InChI: InChI=1S/C17H29N5OS/c18-13-6-8-14(9-7-13)22-12-16(20-21-22)17(23)19-10-11-24-15-4-2-1-3-5-15/h12-15H,1-11,18H2,(H,19,23)/t13-,14+
• InChIKey: NYZPCJIQBOLHKF-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.85771453
• LogD (pH = 7.4): -0.5694817
• Log P: 1.9982111
• 摩尔折射率: 109.5012 cm^3
• 极化性: 37.94622 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.737787

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.12
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6