3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-[(3-phenylphenyl)methyl]propanamide

• ChemBase编号: 492946
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1(c(nnc1)CCC(=O)NCc1cc(c2ccccc2)ccc1)C
• Canonical SMILES: O=C(CCc1nncn1C)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C19H20N4O/c1-23-14-21-22-18(23)10-11-19(24)20-13-15-6-5-9-17(12-15)16-7-3-2-4-8-16/h2-9,12,14H,10-11,13H2,1H3,(H,20,24)
• InChIKey: SJIBNLWDNUNHRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-[(3-phenylphenyl)methyl]propanamide
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-N-[(3-phenylphenyl)methyl]propanamide
• 别名: N-(biphenyl-3-ylmethyl)-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.588509
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8541857
• LogD (pH = 7.4): 1.8543574
• Log P: 1.8543596
• 摩尔折射率: 95.9274 cm^3
• 极化性: 37.15635 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.23
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6