N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 673353
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: N(C(c1c(ccc(c1)C)C)c1cnccc1)C(=O)c1ccc(n2cnnc2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C(c1cccnc1)NC(=O)c1ccc(cc1)n1cnnc1)C
• InChI: InChI=1S/C23H21N5O/c1-16-5-6-17(2)21(12-16)22(19-4-3-11-24-13-19)27-23(29)18-7-9-20(10-8-18)28-14-25-26-15-28/h3-15,22H,1-2H3,(H,27,29)
• InChIKey: KJJLWGZPQATCNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.793696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1039228
• LogD (pH = 7.4): 3.1672723
• Log P: 3.1681588
• 摩尔折射率: 125.0186 cm^3
• 极化性: 43.025223 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -3.7
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5