N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide

• ChemBase编号: 356902
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1n[nH]c(c1)C1CC1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C21H26N4O2/c1-13(2)14-5-7-18(8-6-14)25-12-16(9-20(25)26)21(27)22-11-17-10-19(24-23-17)15-3-4-15/h5-8,10,13,15-16H,3-4,9,11-12H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: LNYFVOFNFJGDNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.631239
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.075757
• LogD (pH = 7.4): 2.0758777
• Log P: 2.0758793
• 摩尔折射率: 104.0487 cm^3
• 极化性: 39.618725 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 2.25
• LOG S: -3.79
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6