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

• ChemBase编号: 327587
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1(nc(nc1CCn1c(=O)c2c(nc1)cccc2)C(C)C)c1c(cncc1)C
• Canonical SMILES: CC(c1nn(c(n1)CCn1cnc2c(c1=O)cccc2)c1ccncc1C)C
• InChI: InChI=1S/C21H22N6O/c1-14(2)20-24-19(27(25-20)18-8-10-22-12-15(18)3)9-11-26-13-23-17-7-5-4-6-16(17)21(26)28/h4-8,10,12-14H,9,11H2,1-3H3
• InChIKey: UIHQUQHAFVJFKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.205375
• LogD (pH = 7.4): 2.7530937
• Log P: 3.200387
• 摩尔折射率: 110.681 cm^3
• 极化性: 40.758427 Å^3
• 极化表面积: 76.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.85
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 5