2-(2-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}phenyl)-3,4,5,6,7,8-hexahydroquinazolin-4-one

• ChemBase编号: 454190
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1([nH]c(=O)c2c(n1)CCCC2)c1c(CN2CC(n3nccc3)C2)cccc1
• Canonical SMILES: O=c1[nH]c(nc2c1CCCC2)c1ccccc1CN1CC(C1)n1cccn1
• InChI: InChI=1S/C21H23N5O/c27-21-18-8-3-4-9-19(18)23-20(24-21)17-7-2-1-6-15(17)12-25-13-16(14-25)26-11-5-10-22-26/h1-2,5-7,10-11,16H,3-4,8-9,12-14H2,(H,23,24,27)
• InChIKey: OLYYGDKRUGLYEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}phenyl)-3,4,5,6,7,8-hexahydroquinazolin-4-one
• IUPAC传统名: 2-(2-{[3-(pyrazol-1-yl)azetidin-1-yl]methyl}phenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
• 别名: 2-(2-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}phenyl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.007812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.085665
• LogD (pH = 7.4): 2.3750927
• Log P: 2.5052986
• 摩尔折射率: 116.7555 cm^3
• 极化性: 39.764996 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.56
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4