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

• ChemBase编号: 448262
• 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)NCCCSc1ccc(cc1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCCSc1ccc(cc1)C
• InChI: InChI=1S/C19H27N5OS/c1-14-3-9-17(10-4-14)26-12-2-11-21-19(25)18-13-24(23-22-18)16-7-5-15(20)6-8-16/h3-4,9-10,13,15-16H,2,5-8,11-12,20H2,1H3,(H,21,25)/t15-,16+
• InChIKey: PRVYFTMVTFUAOC-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(4-methylphenyl)sulfanyl]propyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{3-[(4-methylphenyl)sulfanyl]propyl}-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-{3-[(4-methylphenyl)thio]propyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.747612
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34225798
• LogD (pH = 7.4): -0.05405994
• Log P: 2.5150352
• 摩尔折射率: 118.0664 cm^3
• 极化性: 40.79681 Å^3
• 极化表面积: 85.83 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: 2
• Log P: 1.94
• LOG S: -3.58
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7