3-(4-hydroxyphenyl)-N-methyl-N-[1-(pyridin-3-yl)pentyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 582117
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N(C(c2cnccc2)CCCC)C)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: CCCCC(N(C(=O)c1[nH]nc(c1)c1ccc(cc1)O)C)c1cccnc1
• InChI: InChI=1S/C21H24N4O2/c1-3-4-7-20(16-6-5-12-22-14-16)25(2)21(27)19-13-18(23-24-19)15-8-10-17(26)11-9-15/h5-6,8-14,20,26H,3-4,7H2,1-2H3,(H,23,24)
• InChIKey: WZVXBWIDRNLLQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-methyl-N-[1-(pyridin-3-yl)pentyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-methyl-N-[1-(pyridin-3-yl)pentyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-methyl-N-[1-(3-pyridinyl)pentyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.132867
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4912517
• LogD (pH = 7.4): 3.55115
• Log P: 3.5599692
• 摩尔折射率: 105.8403 cm^3
• 极化性: 41.27328 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -1.42
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7