3-cyclohexyl-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 793615
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCn1c(=O)c2c(cn1)cccc2
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H23N5O2/c26-19(17-13-22-24-18(17)14-6-2-1-3-7-14)21-10-11-25-20(27)16-9-5-4-8-15(16)12-23-25/h4-5,8-9,12-14H,1-3,6-7,10-11H2,(H,21,26)(H,22,24)
• InChIKey: IJFGBMIRYGVGGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[2-(1-oxophthalazin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[2-(1-oxo-2(1H)-phthalazinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.33428
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.638541
• LogD (pH = 7.4): 2.638156
• Log P: 2.6386585
• 摩尔折射率: 104.6194 cm^3
• 极化性: 38.173923 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.08
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5