N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 520030
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1(c2cc(C(=O)NCc3nc4c(c(n3)C)CCCC4)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H20N6O/c1-13-16-7-2-3-8-17(16)24-18(23-13)10-20-19(26)14-5-4-6-15(9-14)25-11-21-22-12-25/h4-6,9,11-12H,2-3,7-8,10H2,1H3,(H,20,26)
• InChIKey: KBAMFZFYQJBLBJ-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]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.947106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3418015
• LogD (pH = 7.4): 1.3420699
• Log P: 1.3420733
• 摩尔折射率: 110.6352 cm^3
• 极化性: 37.25809 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