N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-ethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 849747
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: c1(C(=O)NCC(N2CCCC2)c2ccc(cc2)Cl)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)NCC(c1ccc(cc1)Cl)N1CCCC1
• InChI: InChI=1S/C18H23ClN4O/c1-2-16-15(11-21-22-16)18(24)20-12-17(23-9-3-4-10-23)13-5-7-14(19)8-6-13/h5-8,11,17H,2-4,9-10,12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: ZMJUZADKTSILKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-ethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-ethyl-1H-pyrazole-4-carboxamide
• 别名: N-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.662685
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1218324
• LogD (pH = 7.4): 2.7057235
• Log P: 2.9963791
• 摩尔折射率: 97.5866 cm^3
• 极化性: 36.88407 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.61
• LOG S: -3.96
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6