N-(6-hydroxy-6-methylheptan-2-yl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 713049
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NC(CCCC(O)(C)C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NC(CCCC(O)(C)C)C
• InChI: InChI=1S/C19H27N3O3/c1-13(6-5-11-19(2,3)24)20-18(23)17-12-16(21-22-17)14-7-9-15(25-4)10-8-14/h7-10,12-13,24H,5-6,11H2,1-4H3,(H,20,23)(H,21,22)
• InChIKey: HWMYXKQFCDUIPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-hydroxy-6-methylheptan-2-yl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(6-hydroxy-6-methylheptan-2-yl)-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-(5-hydroxy-1,5-dimethylhexyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.45685
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5925984
• LogD (pH = 7.4): 2.5889668
• Log P: 2.5926676
• 摩尔折射率: 98.7045 cm^3
• 极化性: 38.789707 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.32
• LOG S: -2.85
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 8