N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 721867
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC(c1cnccc1)CC(C)(C)C
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)NC(c1cccnc1)CC(C)(C)C
• InChI: InChI=1S/C21H24N4O2/c1-21(2,3)12-18(14-7-6-10-22-13-14)23-20(27)17-11-16(24-25-17)15-8-4-5-9-19(15)26/h4-11,13,18,26H,12H2,1-3H3,(H,23,27)(H,24,25)
• InChIKey: LZTRVQOHZDEDQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813008
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.4097867
• LogD (pH = 7.4): 3.4615312
• Log P: 3.4787908
• 摩尔折射率: 105.3663 cm^3
• 极化性: 41.280903 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.0
• LOG S: -1.69
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6