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

• ChemBase编号: 356362
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: n1(c(nc(n1)C1CC1)c1cc2c(c(=O)n(cn2)C)cc1)c1c(cncc1)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1c1ccc2c(c1)ncn(c2=O)C)C1CC1
• InChI: InChI=1S/C20H18N6O/c1-12-10-21-8-7-17(12)26-19(23-18(24-26)13-3-4-13)14-5-6-15-16(9-14)22-11-25(2)20(15)27/h5-11,13H,3-4H2,1-2H3
• InChIKey: GKUIVQFPCBIKMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7049199
• LogD (pH = 7.4): 2.2688801
• Log P: 2.6982884
• 摩尔折射率: 115.3414 cm^3
• 极化性: 38.86429 Å^3
• 极化表面积: 76.27 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: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.52
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 3