N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 786828
• 分子式: C21H21N5OS
• 平均质量: 391.48934
• 单一同位素质量: 391.14668132
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C21H21N5OS/c1-14-15(2)28-20(23-14)10-11-22-21(27)19-13-26(25-24-19)12-17-8-5-7-16-6-3-4-9-18(16)17/h3-9,13H,10-12H2,1-2H3,(H,22,27)
• InChIKey: KZHLVXWMJPMCJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.717482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.663853
• LogD (pH = 7.4): 3.6649895
• Log P: 3.6650226
• 摩尔折射率: 121.4795 cm^3
• 极化性: 42.523293 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 3.05
• LOG S: -6.32
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6