N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 700551
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NC1CC(=O)N(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C19H23FN4O2/c1-12-13(2)22-24(14(12)3)11-18(25)21-17-8-19(26)23(10-17)9-15-5-4-6-16(20)7-15/h4-7,17H,8-11H2,1-3H3,(H,21,25)
• InChIKey: XXBDBJNORSSMMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.466292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.24875
• LogD (pH = 7.4): 1.2509695
• Log P: 1.2509983
• 摩尔折射率: 107.4771 cm^3
• 极化性: 36.300274 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: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.01
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5