N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 425717
• 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(CCSc1ccc(cc1)C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N(CCSc1ccc(cc1)C)C
• InChI: InChI=1S/C19H27N5OS/c1-14-3-9-17(10-4-14)26-12-11-23(2)19(25)18-13-24(22-21-18)16-7-5-15(20)6-8-16/h3-4,9-10,13,15-16H,5-8,11-12,20H2,1-2H3/t15-,16+
• InChIKey: QNDWKMVNQNAYSZ-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-methyl-N-{2-[(4-methylphenyl)thio]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): -0.33448556
• LogD (pH = 7.4): -0.047733534
• Log P: 2.693417
• 摩尔折射率: 118.2517 cm^3
• 极化性: 40.796875 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.93
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6