7-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 408476
• 分子式: C17H15N5O3
• 平均质量: 337.3327
• 单一同位素质量: 337.11748937
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]cn3)CC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C17H15N5O3/c23-15-4-2-1-3-10(15)12-7-13(21-20-12)17(25)22-6-5-11-14(8-22)18-9-19-16(11)24/h1-4,7,9,23H,5-6,8H2,(H,20,21)(H,18,19,24)
• InChIKey: HULGHOMTUKBAJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[5-(2-hydroxyphenyl)-2H-pyrazole-3-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-{[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.696108
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.2626268
• LogD (pH = 7.4): 0.24200962
• Log P: 0.2629085
• 摩尔折射率: 91.826 cm^3
• 极化性: 34.679386 Å^3
• 极化表面积: 110.68 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: 5
• 质子供体: 3
• Log P: -1.44
• LOG S: -1.16
• 极化表面积: 114.97 Å^2
• 可自由旋转的化学键: 2