N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 566347
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: C(=O)(N(C(CN(C)C)c1ccccc1)C)c1ccc(n2cnnc2)cc1
• Canonical SMILES: CN(CC(N(C(=O)c1ccc(cc1)n1cnnc1)C)c1ccccc1)C
• InChI: InChI=1S/C20H23N5O/c1-23(2)13-19(16-7-5-4-6-8-16)24(3)20(26)17-9-11-18(12-10-17)25-14-21-22-15-25/h4-12,14-15,19H,13H2,1-3H3
• InChIKey: PQNYPGYGRCPRRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6960837
• LogD (pH = 7.4): 1.076698
• Log P: 1.8768358
• 摩尔折射率: 115.3963 cm^3
• 极化性: 39.699345 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.44
• LOG S: -2.98
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6