N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 748535
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)CCCn1ncnc1
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1ccccc1)CCCn1cncn1
• InChI: InChI=1S/C20H22N6O/c27-19(10-5-11-26-14-21-13-23-26)24-17-8-4-9-18-16(17)12-22-20(25-18)15-6-2-1-3-7-15/h1-3,6-7,12-14,17H,4-5,8-11H2,(H,24,27)
• InChIKey: MLCCTAIFMUHINE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-(2-phenyl-5,6,7,8-tetrahydro-5-quinazolinyl)-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.030228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0059304
• LogD (pH = 7.4): 2.0064015
• Log P: 2.0064075
• 摩尔折射率: 124.8394 cm^3
• 极化性: 39.462414 Å^3
• 极化表面积: 85.59 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: 6
• 质子供体: 1
• Log P: 1.74
• LOG S: -4.6
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6