4-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}-1-ethyl-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 421465
• 分子式: C18H24ClN3
• 平均质量: 317.85626
• 单一同位素质量: 317.16587546
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(c2c(Cl)cccc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(C1)c1ccccc1Cl)C
• InChI: InChI=1S/C18H24ClN3/c1-4-22-14(3)17(13(2)20-22)12-21-10-9-15(11-21)16-7-5-6-8-18(16)19/h5-8,15H,4,9-12H2,1-3H3
• InChIKey: FUSBMGVXRSCALA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}-1-ethyl-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 4-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}-1-ethyl-3,5-dimethylpyrazole
• 别名: 4-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}-1-ethyl-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5144296
• LogD (pH = 7.4): 2.2207177
• Log P: 3.538861
• 摩尔折射率: 104.9063 cm^3
• 极化性: 35.64322 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: 3.55
• LOG S: -3.54
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4