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

• ChemBase编号: 558600
• 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)NC(Cc1scnc1)C
• Canonical SMILES: CC(Cc1scnc1)NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C15H22N6OS/c1-10(6-13-7-17-9-23-13)18-15(22)14-8-21(20-19-14)12-4-2-11(16)3-5-12/h7-12H,2-6,16H2,1H3,(H,18,22)/t10?,11-,12+
• InChIKey: FUMYIZFGXCDLFB-YOGCLGLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.852789
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.020964
• LogD (pH = 7.4): -1.7329924
• Log P: 0.84942204
• 摩尔折射率: 100.152 cm^3
• 极化性: 33.82218 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.75
• LOG S: -2.31
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5