3-(1-methyl-1H-pyrazol-4-yl)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]propanamide

• ChemBase编号: 706428
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1cn(nc1)C)CCc1ccccc1
• Canonical SMILES: O=C(NC1CN(C(=O)C1)CCc1ccccc1)CCc1cnn(c1)C
• InChI: InChI=1S/C19H24N4O2/c1-22-13-16(12-20-22)7-8-18(24)21-17-11-19(25)23(14-17)10-9-15-5-3-2-4-6-15/h2-6,12-13,17H,7-11,14H2,1H3,(H,21,24)
• InChIKey: OFXOHQHCXFTGNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.156835
• LogD (pH = 7.4): 1.156937
• Log P: 1.1569383
• 摩尔折射率: 107.0573 cm^3
• 极化性: 36.755466 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.67
• LOG S: -3.55
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7