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

• ChemBase编号: 864678
• 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)NCc1sc(nc1C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1sc(nc1C)C
• InChI: InChI=1S/C15H22N6OS/c1-9-14(23-10(2)18-9)7-17-15(22)13-8-21(20-19-13)12-5-3-11(16)4-6-12/h8,11-12H,3-7,16H2,1-2H3,(H,17,22)/t11-,12+
• InChIKey: DPPYBVKILKOSRZ-TXEJJXNPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.586159
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.473255
• LogD (pH = 7.4): -2.1827629
• Log P: 0.35923687
• 摩尔折射率: 99.9 cm^3
• 极化性: 33.6629 Å^3
• 极化表面积: 98.72 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: 2
• Log P: 0.09
• LOG S: -3.03
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 4