1-cyclopentyl-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 856437
• 分子式: C17H23F3N4O2
• 平均质量: 372.3853296
• 单一同位素质量: 372.17731066
• SMILES: c1(nn(c(c1)C)CCNC(=O)C1CN(C(=O)C1)C1CCCC1)C(F)(F)F
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C17H23F3N4O2/c1-11-8-14(17(18,19)20)22-24(11)7-6-21-16(26)12-9-15(25)23(10-12)13-4-2-3-5-13/h8,12-13H,2-7,9-10H2,1H3,(H,21,26)
• InChIKey: QTAHNMHUKKHPOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-{2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.940382
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4869915
• LogD (pH = 7.4): 1.486995
• Log P: 1.4869951
• 摩尔折射率: 100.1164 cm^3
• 极化性: 33.205753 Å^3
• 极化表面积: 67.23 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: 1.36
• LOG S: -3.08
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6