3-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 726060
• 分子式: C17H13N5O
• 平均质量: 303.31802
• 单一同位素质量: 303.11201006
• SMILES: n1(c(=O)c2c(nc1)cccc2)Cc1[nH]c(nn1)c1ccccc1
• Canonical SMILES: O=c1n(cnc2c1cccc2)Cc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C17H13N5O/c23-17-13-8-4-5-9-14(13)18-11-22(17)10-15-19-16(21-20-15)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,19,20,21)
• InChIKey: XBUMQUDNKYLCIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.187514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.690883
• LogD (pH = 7.4): 1.6857157
• Log P: 1.691906
• 摩尔折射率: 100.0083 cm^3
• 极化性: 32.6156 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.44
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3