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

• ChemBase编号: 627383
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: n1(nc(nc1CCCn1c(=O)c2c(nc1)cccc2)C1CC1)c1ncccc1C
• Canonical SMILES: O=c1n(CCCc2nc(nn2c2ncccc2C)C2CC2)cnc2c1cccc2
• InChI: InChI=1S/C22H22N6O/c1-15-6-4-12-23-21(15)28-19(25-20(26-28)16-10-11-16)9-5-13-27-14-24-18-8-3-2-7-17(18)22(27)29/h2-4,6-8,12,14,16H,5,9-11,13H2,1H3
• InChIKey: ZLTLBWOHHBLCSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[3-cyclopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]propyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{3-[5-cyclopropyl-2-(3-methylpyridin-2-yl)-1,2,4-triazol-3-yl]propyl}quinazolin-4-one
• 别名: 3-{3-[3-cyclopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]propyl}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): 3.6284745
• LogD (pH = 7.4): 3.6306002
• Log P: 3.6306274
• 摩尔折射率: 113.9473 cm^3
• 极化性: 41.210354 Å^3
• 极化表面积: 76.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.85
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 6