N-methyl-1-[(1s,4s)-4-aminocyclohexyl]-N-[1-(1,3-thiazol-5-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 678077
• 分子式: C15H22N6OS
• 平均质量: 334.43978
• 单一同位素质量: 334.15758035
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N(C(c1scnc1)C)C
• Canonical SMILES: CC(N(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)C)c1scnc1
• InChI: InChI=1S/C15H22N6OS/c1-10(14-7-17-9-23-14)20(2)15(22)13-8-21(19-18-13)12-5-3-11(16)4-6-12/h7-12H,3-6,16H2,1-2H3/t10?,11-,12+
• InChIKey: IWNCLNTZBRPOAN-YOGCLGLASA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[(1s,4s)-4-aminocyclohexyl]-N-[1-(1,3-thiazol-5-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-[(1s,4s)-4-aminocyclohexyl]-N-[1-(1,3-thiazol-5-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0859456
• LogD (pH = 7.4): -1.799128
• Log P: 0.94202334
• 摩尔折射率: 100.1833 cm^3
• 极化性: 33.821808 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.42
• LOG S: -1.74
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4