3-(4-hydroxyphenyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 794518
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NC1Cc2c(CC1)cccc2
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NC1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H19N3O2/c24-17-9-6-14(7-10-17)18-12-19(23-22-18)20(25)21-16-8-5-13-3-1-2-4-15(13)11-16/h1-4,6-7,9-10,12,16,24H,5,8,11H2,(H,21,25)(H,22,23)
• InChIKey: YBGHHFJDWQLTGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-(1,2,3,4-tetrahydro-2-naphthalenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.148088
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.5584977
• LogD (pH = 7.4): 3.5510175
• Log P: 3.5586162
• 摩尔折射率: 97.2915 cm^3
• 极化性: 37.765068 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.38
• LOG S: -3.08
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3