2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}propanamide

• ChemBase编号: 533448
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(nc(cc1C)C)C(C(=O)NCc1ccc(C(=O)N2CCCC2)cc1)C
• Canonical SMILES: CC(n1nc(cc1C)C)C(=O)NCc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H26N4O2/c1-14-12-15(2)24(22-14)16(3)19(25)21-13-17-6-8-18(9-7-17)20(26)23-10-4-5-11-23/h6-9,12,16H,4-5,10-11,13H2,1-3H3,(H,21,25)
• InChIKey: ZFXXYUDHPDDPLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}propanamide
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}propanamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[4-(pyrrolidin-1-ylcarbonyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.965255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6214259
• LogD (pH = 7.4): 1.6237516
• Log P: 1.6237813
• 摩尔折射率: 113.0254 cm^3
• 极化性: 38.297665 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.51
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5