3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-8-methoxy-3,4-dihydroquinazolin-4-one

• ChemBase编号: 460984
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: n1(c(=O)c2c(nc1)c(OC)ccc2)Cc1n[nH]c(c1)C1CC1
• Canonical SMILES: COc1cccc2c1ncn(c2=O)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C16H16N4O2/c1-22-14-4-2-3-12-15(14)17-9-20(16(12)21)8-11-7-13(19-18-11)10-5-6-10/h2-4,7,9-10H,5-6,8H2,1H3,(H,18,19)
• InChIKey: BPOOFZTYAMLNCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-8-methoxy-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-8-methoxyquinazolin-4-one
• 别名: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-8-methoxyquinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 14.062763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5240775
• LogD (pH = 7.4): 1.5242045
• Log P: 1.5242063
• 摩尔折射率: 84.3802 cm^3
• 极化性: 30.479567 Å^3
• 极化表面积: 70.58 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: 1.34
• LOG S: -2.51
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4