1-ethyl-N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 316271
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c1(c(nn(c1C)CC)C)C(=O)NCC(N1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: CCn1nc(c(c1C)C(=O)NCC(c1ccc(cc1)F)N1CCCCC1)C
• InChI: InChI=1S/C21H29FN4O/c1-4-26-16(3)20(15(2)24-26)21(27)23-14-19(25-12-6-5-7-13-25)17-8-10-18(22)11-9-17/h8-11,19H,4-7,12-14H2,1-3H3,(H,23,27)
• InChIKey: OCEYBLMRJMOWBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-3,5-dimethylpyrazole-4-carboxamide
• 别名: 1-ethyl-N-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.821687
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9886944
• LogD (pH = 7.4): 2.617247
• Log P: 2.9591146
• 摩尔折射率: 118.0866 cm^3
• 极化性: 40.039986 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.43
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6