3-{[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 683528
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(n(nc(n1)CC(C)C)c1ncccc1)Cn1c(=O)c2c(nc1)cccc2
• Canonical SMILES: CC(Cc1nc(n(n1)c1ccccn1)Cn1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C20H20N6O/c1-14(2)11-17-23-19(26(24-17)18-9-5-6-10-21-18)12-25-13-22-16-8-4-3-7-15(16)20(25)27/h3-10,13-14H,11-12H2,1-2H3
• InChIKey: SXODGZRQCKXIOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{[5-(2-methylpropyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}quinazolin-4-one
• 别名: 3-[(3-isobutyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3268409
• LogD (pH = 7.4): 3.3276727
• Log P: 3.3276834
• 摩尔折射率: 105.829 cm^3
• 极化性: 38.33239 Å^3
• 极化表面积: 76.27 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: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.69
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 5