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

• ChemBase编号: 598536
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N(CCSc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)CCSc1ccccc1
• InChI: InChI=1S/C19H27N5OS/c1-2-23(12-13-26-17-6-4-3-5-7-17)19(25)18-14-24(22-21-18)16-10-8-15(20)9-11-16/h3-7,14-16H,2,8-13,20H2,1H3/t15-,16+
• InChIKey: YPTCKURGHNZLCL-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49109897
• LogD (pH = 7.4): -0.20434697
• Log P: 2.5368035
• 摩尔折射率: 117.9591 cm^3
• 极化性: 40.874683 Å^3
• 极化表面积: 77.04 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: 1
• Log P: 1.26
• LOG S: -3.0
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 7