3-(2-methyl-1H-imidazol-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 833630
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: n1(ncnc1)c1c(CNC(=O)CCn2c(ncc2)C)cccc1
• Canonical SMILES: O=C(CCn1ccnc1C)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C16H18N6O/c1-13-18-7-9-21(13)8-6-16(23)19-10-14-4-2-3-5-15(14)22-12-17-11-20-22/h2-5,7,9,11-12H,6,8,10H2,1H3,(H,19,23)
• InChIKey: IGIYCFAEZPVXKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-imidazol-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(2-methylimidazol-1-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}propanamide
• 别名: 3-(2-methyl-1H-imidazol-1-yl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.170163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55554926
• LogD (pH = 7.4): 0.21330214
• Log P: 0.45701808
• 摩尔折射率: 88.0015 cm^3
• 极化性: 33.26676 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 0.84
• LOG S: -3.19
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6