3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 744596
• 分子式: C15H14N4O
• 平均质量: 266.29786
• 单一同位素质量: 266.11676109
• SMILES: n1(c(=O)c2c(nc1)cccc2)Cc1n[nH]c(c1)C1CC1
• Canonical SMILES: O=c1n(cnc2c1cccc2)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C15H14N4O/c20-15-12-3-1-2-4-13(12)16-9-19(15)8-11-7-14(18-17-11)10-5-6-10/h1-4,7,9-10H,5-6,8H2,(H,17,18)
• InChIKey: AGPYDWZWQGDHCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]quinazolin-4-one
• 别名: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 14.062763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.681033
• LogD (pH = 7.4): 1.6818668
• Log P: 1.6818775
• 摩尔折射率: 77.917 cm^3
• 极化性: 27.943457 Å^3
• 极化表面积: 61.35 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: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.08
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 3