3-(2-hydroxyphenyl)-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 642576
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCn1c(=O)c2c(cn1)cccc2
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H17N5O3/c26-18-8-4-3-7-15(18)16-11-17(24-23-16)19(27)21-9-10-25-20(28)14-6-2-1-5-13(14)12-22-25/h1-8,11-12,26H,9-10H2,(H,21,27)(H,23,24)
• InChIKey: HXGCWDDYUBOPNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-[2-(1-oxophthalazin-2-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-[2-(1-oxo-2(1H)-phthalazinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.816132
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.043081
• LogD (pH = 7.4): 2.0271096
• Log P: 2.0432978
• 摩尔折射率: 105.4483 cm^3
• 极化性: 39.474533 Å^3
• 极化表面积: 110.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.0
• LOG S: -2.67
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 5