7-(3-phenyl-1H-pyrazole-4-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 543992
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]cn3)CC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C17H15N5O2/c23-16-12-6-7-22(9-14(12)18-10-19-16)17(24)13-8-20-21-15(13)11-4-2-1-3-5-11/h1-5,8,10H,6-7,9H2,(H,20,21)(H,18,19,23)
• InChIKey: CMZPWKHDYJFJBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-phenyl-1H-pyrazole-4-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(3-phenyl-1H-pyrazole-4-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.34847
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6463802
• LogD (pH = 7.4): 0.6421453
• Log P: 0.6464727
• 摩尔折射率: 89.9676 cm^3
• 极化性: 34.053093 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.08
• LOG S: -2.79
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2