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

• ChemBase编号: 467524
• 分子式: C20H18FN3O
• 平均质量: 335.3748232
• 单一同位素质量: 335.14339043
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NC1Cc2c(CC1)cccc2
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NC1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H18FN3O/c21-16-7-3-6-15(10-16)19-18(12-22-24-19)20(25)23-17-9-8-13-4-1-2-5-14(13)11-17/h1-7,10,12,17H,8-9,11H2,(H,22,24)(H,23,25)
• InChIKey: NYYCIDMXROWXKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.67359
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0848303
• LogD (pH = 7.4): 4.0825925
• Log P: 4.0848823
• 摩尔折射率: 95.6495 cm^3
• 极化性: 36.802925 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.83
• LOG S: -4.92
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3