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

• ChemBase编号: 357611
• 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)NCCCc1nc(c(s1)C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H26N6OS/c1-11-12(2)25-16(20-11)4-3-9-19-17(24)15-10-23(22-21-15)14-7-5-13(18)6-8-14/h10,13-14H,3-9,18H2,1-2H3,(H,19,24)/t13-,14+
• InChIKey: PKDGXADFJWMCQX-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.747823
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4836991
• LogD (pH = 7.4): -1.1942801
• Log P: 1.3748603
• 摩尔折射率: 109.5129 cm^3
• 极化性: 37.3284 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: 0.99
• LOG S: -2.69
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 6