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

• ChemBase编号: 677366
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C1(C(=O)N(Cc2n[nH]c(c2)C2CC2)C)CN(C(=O)C1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CC(CC1=O)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C21H26N4O2/c1-14-3-5-15(6-4-14)11-25-12-17(9-20(25)26)21(27)24(2)13-18-10-19(23-22-18)16-7-8-16/h3-6,10,16-17H,7-9,11-13H2,1-2H3,(H,22,23)
• InChIKey: AYWHFPCDDYQYMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.068043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6343611
• LogD (pH = 7.4): 1.6344808
• Log P: 1.6344824
• 摩尔折射率: 104.6308 cm^3
• 极化性: 39.63015 Å^3
• 极化表面积: 69.3 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: 2.75
• LOG S: -4.22
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6