N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 445893
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1cn(nc1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(NC1CC(=O)N(C1)C1Cc2c(C1)cccc2)CCc1cnn(c1)C
• InChI: InChI=1S/C20H24N4O2/c1-23-12-14(11-21-23)6-7-19(25)22-17-10-20(26)24(13-17)18-8-15-4-2-3-5-16(15)9-18/h2-5,11-12,17-18H,6-10,13H2,1H3,(H,22,25)
• InChIKey: NQQNVZALCIRNDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-(1-methylpyrazol-4-yl)propanamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxo-3-pyrrolidinyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.402374
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2564906
• LogD (pH = 7.4): 1.2565925
• Log P: 1.2565938
• 摩尔折射率: 110.0371 cm^3
• 极化性: 37.866882 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -4.08
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5