7-chloro-3-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 832391
• 分子式: C13H12ClN5O
• 平均质量: 289.72028
• 单一同位素质量: 289.07303771
• SMILES: n1(c(=O)c2c(nc1)cc(cc2)Cl)C(c1n(cnn1)C)C
• Canonical SMILES: Clc1ccc2c(c1)ncn(c2=O)C(c1nncn1C)C
• InChI: InChI=1S/C13H12ClN5O/c1-8(12-17-16-7-18(12)2)19-6-15-11-5-9(14)3-4-10(11)13(19)20/h3-8H,1-2H3
• InChIKey: MBISDUVJVBYUDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-chloro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]quinazolin-4-one
• 别名: 7-chloro-3-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0634013
• LogD (pH = 7.4): 1.063618
• Log P: 1.0636207
• 摩尔折射率: 79.1021 cm^3
• 极化性: 27.90062 Å^3
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.03
• LOG S: -2.6
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 2