3,5-dichloro-N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-4-methylbenzamide

• ChemBase编号: 626030
• 分子式: C15H16Cl2N4O
• 平均质量: 339.21974
• 单一同位素质量: 338.07011651
• SMILES: c1(C(NC(=O)c2cc(c(c(c2)Cl)C)Cl)C2CC2)ncnn1C
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)NC(c1ncnn1C)C1CC1
• InChI: InChI=1S/C15H16Cl2N4O/c1-8-11(16)5-10(6-12(8)17)15(22)20-13(9-3-4-9)14-18-7-19-21(14)2/h5-7,9,13H,3-4H2,1-2H3,(H,20,22)
• InChIKey: MFWAIMPEVLKFJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.28
• 极化表面积: 59.81 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.341343
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3005452
• LogD (pH = 7.4): 3.3005419
• Log P: 3.3005865
• 摩尔折射率: 98.3883 cm^3
• 极化性: 32.670742 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4