3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}propanamide

• ChemBase编号: 332840
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: n1(ncc(c1)CN(C(=O)CCC1(NC(=O)CC1)Cc1occc1)C)c1c(C)cccc1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1cnn(c1)c1ccccc1C)C)Cc1ccco1
• InChI: InChI=1S/C24H28N4O3/c1-18-6-3-4-8-21(18)28-17-19(15-25-28)16-27(2)23(30)10-12-24(11-9-22(29)26-24)14-20-7-5-13-31-20/h3-8,13,15,17H,9-12,14,16H2,1-2H3,(H,26,29)
• InChIKey: RBJZINDDPPASSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methyl-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}propanamide
• 别名: 3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.712713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2163544
• LogD (pH = 7.4): 2.2163851
• Log P: 2.2163858
• 摩尔折射率: 118.8567 cm^3
• 极化性: 45.727005 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.92
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 8