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

• ChemBase编号: 368284
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCCCc1c(ncs1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)NCCCc1scnc1C
• InChI: InChI=1S/C18H21N5OS/c1-13-6-3-4-7-15(13)10-23-11-16(21-22-23)18(24)19-9-5-8-17-14(2)20-12-25-17/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,19,24)
• InChIKey: IQECAGJDMXYJNN-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-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-methylbenzyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.09826
• LogD (pH = 7.4): 3.0985742
• Log P: 3.0985966
• 摩尔折射率: 110.2819 cm^3
• 极化性: 36.893913 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: 2.21
• LOG S: -5.24
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7