N-methyl-3-(2-oxopyrrolidin-1-yl)-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]propanamide

• ChemBase编号: 555149
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(N(C(=O)CCN1C(=O)CCC1)C)C
• Canonical SMILES: O=C(N(C(c1n[nH]c(c1)c1ccccc1)C)C)CCN1CCCC1=O
• InChI: InChI=1S/C19H24N4O2/c1-14(16-13-17(21-20-16)15-7-4-3-5-8-15)22(2)18(24)10-12-23-11-6-9-19(23)25/h3-5,7-8,13-14H,6,9-12H2,1-2H3,(H,20,21)
• InChIKey: LXEBZCAOBAZVDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-oxopyrrolidin-1-yl)-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-(2-oxopyrrolidin-1-yl)-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]propanamide
• 别名: N-methyl-3-(2-oxopyrrolidin-1-yl)-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.472963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2455485
• LogD (pH = 7.4): 1.2455558
• Log P: 1.245592
• 摩尔折射率: 96.8396 cm^3
• 极化性: 38.17653 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: 1.08
• LOG S: -2.6
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6