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

• ChemBase编号: 626139
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCCc1c(ccs1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCc1sccc1C
• InChI: InChI=1S/C16H23N5OS/c1-11-7-9-23-15(11)6-8-18-16(22)14-10-21(20-19-14)13-4-2-12(17)3-5-13/h7,9-10,12-13H,2-6,8,17H2,1H3,(H,18,22)/t12-,13+
• InChIKey: SYTGMEYHBMKGIX-BETUJISGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.743513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8023617
• LogD (pH = 7.4): -0.51414925
• Log P: 2.0543644
• 摩尔折射率: 102.6718 cm^3
• 极化性: 34.58605 Å^3
• 极化表面积: 85.83 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: 4
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.32
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5