N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 535823
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)CC(C(=O)NCc2n[nH]c(c2)C2CC2)C1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccc(cc1)C)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C20H24N4O2/c1-13-2-4-14(5-3-13)11-24-12-16(8-19(24)25)20(26)21-10-17-9-18(23-22-17)15-6-7-15/h2-5,9,15-16H,6-8,10-12H2,1H3,(H,21,26)(H,22,23)
• InChIKey: VCQOBHFFJJKNQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(4-methylbenzyl)-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.72465
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.410684
• LogD (pH = 7.4): 1.4108046
• Log P: 1.4108063
• 摩尔折射率: 99.7341 cm^3
• 极化性: 37.791065 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: 2.39
• LOG S: -3.81
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6