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

• ChemBase编号: 641665
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1sc(nc1C)CCC
• Canonical SMILES: CCCc1sc(c(n1)C)CNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C17H26N6OS/c1-3-4-16-20-11(2)15(25-16)9-19-17(24)14-10-23(22-21-14)13-7-5-12(18)6-8-13/h10,12-13H,3-9,18H2,1-2H3,(H,19,24)/t12-,13+
• InChIKey: VJQBZMCXHKOKJQ-BETUJISGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.583829
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3277335
• LogD (pH = 7.4): -1.0376403
• Log P: 1.503893
• 摩尔折射率: 109.1279 cm^3
• 极化性: 37.32658 Å^3
• 极化表面积: 98.72 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: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.83
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 6