1-ethyl-5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-3-(2-methylpropyl)-1H-pyrazole

• ChemBase编号: 770672
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCC2)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC1c1ccc(cc1)F)CC(C)C
• InChI: InChI=1S/C20H26FN3O/c1-4-24-19(13-17(22-24)12-14(2)3)20(25)23-11-5-6-18(23)15-7-9-16(21)10-8-15/h7-10,13-14,18H,4-6,11-12H2,1-3H3
• InChIKey: GGSSTRZHJFKKJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-3-(2-methylpropyl)-1H-pyrazole
• IUPAC传统名: 1-ethyl-5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-3-(2-methylpropyl)pyrazole
• 别名: 1-ethyl-5-{[2-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-3-isobutyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8720627
• LogD (pH = 7.4): 3.8721397
• Log P: 3.8721406
• 摩尔折射率: 108.8675 cm^3
• 极化性: 36.751335 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.96
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5