7-[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]-3-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 694083
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: n1(c(ncn1)c1cc2c(c(=O)n(cn2)C)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: Cn1cnc2c(c1=O)ccc(c2)c1ncnn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H17N5O/c1-24-12-22-18-10-15(6-7-17(18)20(24)26)19-21-11-23-25(19)16-8-13-4-2-3-5-14(13)9-16/h2-7,10-12,16H,8-9H2,1H3
• InChIKey: CJFSKBXKGQYPRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]-3-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-[2-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazol-3-yl]-3-methylquinazolin-4-one
• 别名: 7-[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]-3-methylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8253355
• LogD (pH = 7.4): 2.8272934
• Log P: 2.8273184
• 摩尔折射率: 123.3226 cm^3
• 极化性: 37.167107 Å^3
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.73
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 2