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

• ChemBase编号: 689174
• 分子式: C20H16FN5O
• 平均质量: 361.3723432
• 单一同位素质量: 361.13388838
• SMILES: n1(c(nc(n1)C1CC1)Cn1c(=O)c2c(nc1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=c1n(cnc2c1cccc2)Cc1nc(nn1c1ccccc1F)C1CC1
• InChI: InChI=1S/C20H16FN5O/c21-15-6-2-4-8-17(15)26-18(23-19(24-26)13-9-10-13)11-25-12-22-16-7-3-1-5-14(16)20(25)27/h1-8,12-13H,9-11H2
• InChIKey: UVMHISALSQRHGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.419261
• LogD (pH = 7.4): 3.4200926
• Log P: 3.4201033
• 摩尔折射率: 101.5115 cm^3
• 极化性: 37.00093 Å^3
• 极化表面积: 63.38 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: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.15
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 4