N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 572613
• 分子式: C15H23N7OS
• 平均质量: 349.45442
• 单一同位素质量: 349.16847939
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1nc(sc1)N(C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C15H23N7OS/c1-21(2)15-18-11(9-24-15)7-17-14(23)13-8-22(20-19-13)12-5-3-10(16)4-6-12/h8-10,12H,3-7,16H2,1-2H3,(H,17,23)/t10-,12+
• InChIKey: KZLSAICJQQRTEO-KLPPZKSPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.555616
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9851593
• LogD (pH = 7.4): -1.6956828
• Log P: 0.8400796
• 摩尔折射率: 104.4634 cm^3
• 极化性: 34.97189 Å^3
• 极化表面积: 101.96 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: -0.93
• LOG S: -2.26
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 5