1-[(2-chlorophenyl)methyl]-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 315203
• 分子式: C23H23ClN6O
• 平均质量: 434.92132
• 单一同位素质量: 434.16218707
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NC(CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C23H23ClN6O/c1-17-25-12-14-29(17)13-11-21(18-7-3-2-4-8-18)26-23(31)22-16-30(28-27-22)15-19-9-5-6-10-20(19)24/h2-10,12,14,16,21H,11,13,15H2,1H3,(H,26,31)
• InChIKey: ILUKBAIDOXJAOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.809263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6702464
• LogD (pH = 7.4): 3.4381793
• Log P: 3.6831062
• 摩尔折射率: 131.8683 cm^3
• 极化性: 45.62163 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.41
• LOG S: -6.39
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8