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

• ChemBase编号: 788741
• 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)NCc1c(ccs1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1sccc1C
• InChI: InChI=1S/C15H21N5OS/c1-10-6-7-22-14(10)8-17-15(21)13-9-20(19-18-13)12-4-2-11(16)3-5-12/h6-7,9,11-12H,2-5,8,16H2,1H3,(H,17,21)/t11-,12+
• InChIKey: YATORCBQLMIHLQ-TXEJJXNPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.618301
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0910097
• LogD (pH = 7.4): -0.80227494
• Log P: 1.7458473
• 摩尔折射率: 97.8064 cm^3
• 极化性: 32.75181 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