2-[(2,6-dichlorophenyl)methyl]-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrimidin-4-ol

• ChemBase编号: 828318
• 分子式: C18H15Cl2N5O2
• 平均质量: 404.25
• 单一同位素质量: 403.06028011
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3)CC2)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C18H15Cl2N5O2/c19-13-2-1-3-14(20)11(13)6-16-21-8-12(17(26)23-16)18(27)25-5-4-15-10(9-25)7-22-24-15/h1-3,7-8H,4-6,9H2,(H,22,24)(H,21,23,26)
• InChIKey: PTNITSIZAKJIRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrimidin-4-ol
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-5-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrimidin-4-ol
• 别名: 2-(2,6-dichlorobenzyl)-5-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.851022
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8753898
• LogD (pH = 7.4): 3.8752966
• Log P: 3.8754468
• 摩尔折射率: 103.8762 cm^3
• 极化性: 38.394325 Å^3
• 极化表面积: 95.0 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: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.53
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3