5-chloro-3-ethyl-4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1-methyl-1H-pyrazole

• ChemBase编号: 595361
• 分子式: C17H21ClFN3
• 平均质量: 321.8201432
• 单一同位素质量: 321.14080359
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C(c2ccc(cc2)F)CCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCC1c1ccc(cc1)F)Cl)C
• InChI: InChI=1S/C17H21ClFN3/c1-3-15-14(17(18)21(2)20-15)11-22-10-4-5-16(22)12-6-8-13(19)9-7-12/h6-9,16H,3-5,10-11H2,1-2H3
• InChIKey: ZTKANPFONPGDRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-ethyl-4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1-methyl-1H-pyrazole
• IUPAC传统名: 5-chloro-3-ethyl-4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1-methylpyrazole
• 别名: 5-chloro-3-ethyl-4-{[2-(4-fluorophenyl)-1-pyrrolidinyl]methyl}-1-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9873428
• LogD (pH = 7.4): 3.5533102
• Log P: 3.8262036
• 摩尔折射率: 99.5686 cm^3
• 极化性: 33.65934 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 3.51
• LOG S: -3.54
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4