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

• ChemBase编号: 711511
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1n[nH]c(c1)COC)c1ccc(cc1)C(C)C
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)C1CC(=O)N(C1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H26N4O3/c1-13(2)14-4-6-18(7-5-14)24-11-15(8-19(24)25)20(26)21-10-16-9-17(12-27-3)23-22-16/h4-7,9,13,15H,8,10-12H2,1-3H3,(H,21,26)(H,22,23)
• InChIKey: OXCICSFYMAJYPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.774433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2482882
• LogD (pH = 7.4): 1.2483083
• Log P: 1.2483267
• 摩尔折射率: 103.1502 cm^3
• 极化性: 39.2853 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.69
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7