N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1,5-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 777301
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c1(nn(c(c1)C)C)C(=O)NC1CC(=O)N(C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NC(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C17H19FN4O2/c1-11-7-15(20-21(11)2)17(24)19-14-8-16(23)22(10-14)9-12-3-5-13(18)6-4-12/h3-7,14H,8-10H2,1-2H3,(H,19,24)
• InChIKey: LTNILYZGGJVPHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1,5-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1,5-dimethylpyrazole-3-carboxamide
• 别名: N-[1-(4-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-1,5-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.342736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1716524
• LogD (pH = 7.4): 1.1716565
• Log P: 1.1716566
• 摩尔折射率: 98.644 cm^3
• 极化性: 32.51611 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -4.08
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4