N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide

• ChemBase编号: 570271
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)CC(C1)C(=O)NCCn1nc(cc1C)C)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCCn1nc(cc1C)C
• InChI: InChI=1S/C21H28N4O2/c1-14(2)17-5-7-19(8-6-17)24-13-18(12-20(24)26)21(27)22-9-10-25-16(4)11-15(3)23-25/h5-8,11,14,18H,9-10,12-13H2,1-4H3,(H,22,27)
• InChIKey: IPXZLXXHFIBFJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(4-isopropylphenyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(4-isopropylphenyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.289398
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8999528
• LogD (pH = 7.4): 1.9028946
• Log P: 1.9029322
• 摩尔折射率: 116.6614 cm^3
• 极化性: 40.26816 Å^3
• 极化表面积: 67.23 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: 2.48
• LOG S: -4.0
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6