N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 411761
• 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)NCCCc1c(ncs1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCCCc1scnc1C
• InChI: InChI=1S/C21H21N5OS/c1-15-20(28-14-23-15)10-5-11-22-21(27)19-13-26(25-24-19)12-17-8-4-7-16-6-2-3-9-18(16)17/h2-4,6-9,13-14H,5,10-12H2,1H3,(H,22,27)
• InChIKey: IFNLJBQOMFTLME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5743153
• LogD (pH = 7.4): 3.5746293
• Log P: 3.574652
• 摩尔折射率: 121.6909 cm^3
• 极化性: 42.603325 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -5.98
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7