3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[5-(ethylcarbamoyl)-2-methylphenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 602032
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)Nc2cc(C(=O)NCC)ccc2C)CC1
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)NC(=O)N1CCC(C1)n1nc(cc1C)C)C
• InChI: InChI=1S/C20H27N5O2/c1-5-21-19(26)16-7-6-13(2)18(11-16)22-20(27)24-9-8-17(12-24)25-15(4)10-14(3)23-25/h6-7,10-11,17H,5,8-9,12H2,1-4H3,(H,21,26)(H,22,27)
• InChIKey: AQIXCMODXSYBFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[5-(ethylcarbamoyl)-2-methylphenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-[5-(ethylcarbamoyl)-2-methylphenyl]pyrrolidine-1-carboxamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{5-[(ethylamino)carbonyl]-2-methylphenyl}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.212445
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7752538
• LogD (pH = 7.4): 1.7779871
• Log P: 1.7780228
• 摩尔折射率: 118.4562 cm^3
• 极化性: 39.357674 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.48
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4