N-[2-(4-chlorophenyl)-2-(piperidin-1-yl)ethyl]-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 783569
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: c1(c(n(nc1)CC)C)C(=O)NCC(N1CCCCC1)c1ccc(cc1)Cl
• Canonical SMILES: CCn1ncc(c1C)C(=O)NCC(c1ccc(cc1)Cl)N1CCCCC1
• InChI: InChI=1S/C20H27ClN4O/c1-3-25-15(2)18(13-23-25)20(26)22-14-19(24-11-5-4-6-12-24)16-7-9-17(21)10-8-16/h7-10,13,19H,3-6,11-12,14H2,1-2H3,(H,22,26)
• InChIKey: SYSXTERGBLINTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)-2-(piperidin-1-yl)ethyl]-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)-2-(piperidin-1-yl)ethyl]-1-ethyl-5-methylpyrazole-4-carboxamide
• 别名: N-[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.745336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5258976
• LogD (pH = 7.4): 3.0510173
• Log P: 3.289087
• 摩尔折射率: 118.0835 cm^3
• 极化性: 40.484062 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: 3.03
• LOG S: -4.52
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6