N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)benzamide

• ChemBase编号: 710566
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(c(n2ncnc2)cccc1)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(c1ccccc1n1ncnc1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H20N6O/c1-13-14-6-2-4-8-16(14)24-18(23-13)10-21-19(26)15-7-3-5-9-17(15)25-12-20-11-22-25/h3,5,7,9,11-12H,2,4,6,8,10H2,1H3,(H,21,26)
• InChIKey: VINUCCQPWARZKJ-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]-2-(1H-1,2,4-triazol-1-yl)benzamide
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-(1,2,4-triazol-1-yl)benzamide
• 别名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.761871
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9904281
• LogD (pH = 7.4): 1.9906592
• Log P: 1.9906622
• 摩尔折射率: 100.0064 cm^3
• 极化性: 37.251568 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: 1.99
• LOG S: -3.44
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4