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

• ChemBase编号: 477821
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: c1(nn(cc1)CC)C(=O)NCC(N1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: CCn1ccc(n1)C(=O)NCC(c1ccc(cc1)Cl)N1CCCC1
• InChI: InChI=1S/C18H23ClN4O/c1-2-23-12-9-16(21-23)18(24)20-13-17(22-10-3-4-11-22)14-5-7-15(19)8-6-14/h5-9,12,17H,2-4,10-11,13H2,1H3,(H,20,24)
• InChIKey: RTQPMINRLCXMLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.154562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2179695
• LogD (pH = 7.4): 2.7702723
• Log P: 3.0308073
• 摩尔折射率: 107.9608 cm^3
• 极化性: 36.88754 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: 1.38
• LOG S: -2.91
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6