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

• ChemBase编号: 599183
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1sc(cc1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1ccc(s1)C
• InChI: InChI=1S/C15H21N5OS/c1-10-2-7-13(22-10)8-17-15(21)14-9-20(19-18-14)12-5-3-11(16)4-6-12/h2,7,9,11-12H,3-6,8,16H2,1H3,(H,17,21)/t11-,12+
• InChIKey: JMJODRJVWOIRJL-TXEJJXNPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.617467
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9585702
• LogD (pH = 7.4): -0.66983134
• Log P: 1.8781365
• 摩尔折射率: 97.8215 cm^3
• 极化性: 32.755222 Å^3
• 极化表面积: 85.83 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: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.29
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4