1-{1-benzyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl}cyclopropane-1-carboxamide

• ChemBase编号: 659814
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: C1(c2nc(nn2Cc2ccccc2)C(c2ccccc2)O)(CC1)C(=O)N
• Canonical SMILES: OC(c1nn(c(n1)C1(CC1)C(=O)N)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H20N4O2/c21-18(26)20(11-12-20)19-22-17(16(25)15-9-5-2-6-10-15)23-24(19)13-14-7-3-1-4-8-14/h1-10,16,25H,11-13H2,(H2,21,26)
• InChIKey: SUSDEEMZFYHJMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-benzyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{2-benzyl-5-[hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl}cyclopropane-1-carboxamide
• 别名: 1-{1-benzyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.376009
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.913788
• LogD (pH = 7.4): 2.9137864
• Log P: 2.9137912
• 摩尔折射率: 109.3129 cm^3
• 极化性: 37.49871 Å^3
• 极化表面积: 94.03 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: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.74
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 6