3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}pyrrolidine-1-carboxamide

• ChemBase编号: 713953
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)Nc2c(OCC(=C)C)cccc2)CC1
• Canonical SMILES: CC(=C)COc1ccccc1NC(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)13-26-19-8-6-5-7-18(19)21-20(25)23-10-9-17(12-23)24-16(4)11-15(3)22-24/h5-8,11,17H,1,9-10,12-13H2,2-4H3,(H,21,25)
• InChIKey: NKELPWRRKIYBRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}pyrrolidine-1-carboxamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.861943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.647648
• LogD (pH = 7.4): 2.6503677
• Log P: 2.6504169
• 摩尔折射率: 114.5992 cm^3
• 极化性: 38.866707 Å^3
• 极化表面积: 59.39 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: 3.13
• LOG S: -4.46
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5