N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 856183
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)CCn1ncnc1
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C19H20N6O/c26-18(9-10-25-13-20-12-22-25)23-16-7-4-8-17-15(16)11-21-19(24-17)14-5-2-1-3-6-14/h1-3,5-6,11-13,16H,4,7-10H2,(H,23,26)
• InChIKey: HXJKYEWZOUFCLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-(2-phenyl-5,6,7,8-tetrahydro-5-quinazolinyl)-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.946722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7316331
• LogD (pH = 7.4): 1.732102
• Log P: 1.732108
• 摩尔折射率: 120.0844 cm^3
• 极化性: 37.621506 Å^3
• 极化表面积: 85.59 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: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -4.21
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5