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

• ChemBase编号: 820522
• 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)N(Cc1cscc1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C15H21N5OS/c1-19(8-11-6-7-22-10-11)15(21)14-9-20(18-17-14)13-4-2-12(16)3-5-13/h6-7,9-10,12-13H,2-5,8,16H2,1H3/t12-,13+
• InChIKey: LABZDHFMMKOSGK-BETUJISGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5132445
• LogD (pH = 7.4): -1.2264924
• Log P: 1.5146581
• 摩尔折射率: 97.8778 cm^3
• 极化性: 32.83025 Å^3
• 极化表面积: 77.04 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: 1
• Log P: -0.31
• LOG S: -2.58
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4