N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 487485
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H20N6O/c1-13-15-9-5-6-10-16(15)22-18(21-13)11-20-19(26)17-12-25(24-23-17)14-7-3-2-4-8-14/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,20,26)
• InChIKey: NBSIIDXTEPYYPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.392856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6301637
• LogD (pH = 7.4): 2.630258
• Log P: 2.6303003
• 摩尔折射率: 98.8173 cm^3
• 极化性: 37.262093 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.84
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4