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

• ChemBase编号: 727228
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(nc(n(n1)CC)Cn1c(=O)c2c(nc1)cccc2)C1(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(nc1Cn1cnc2c(c1=O)cccc2)C1(CC1)c1ccccc1
• InChI: InChI=1S/C22H21N5O/c1-2-27-19(14-26-15-23-18-11-7-6-10-17(18)20(26)28)24-21(25-27)22(12-13-22)16-8-4-3-5-9-16/h3-11,15H,2,12-14H2,1H3
• InChIKey: LCPIGPPUMGUBTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 3.7174726
• LogD (pH = 7.4): 3.7183907
• Log P: 3.7184024
• 摩尔折射率: 131.6758 cm^3
• 极化性: 40.24659 Å^3
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 2.77
• LOG S: -4.27
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0