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

• ChemBase编号: 695389
• 分子式: C18H24ClN3O
• 平均质量: 333.85566
• 单一同位素质量: 333.16079008
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C(c2c(OC)cccc2)CCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCC1c1ccccc1OC)Cl)C
• InChI: InChI=1S/C18H24ClN3O/c1-4-15-14(18(19)21(2)20-15)12-22-11-7-9-16(22)13-8-5-6-10-17(13)23-3/h5-6,8,10,16H,4,7,9,11-12H2,1-3H3
• InChIKey: MQKZEHWHRSZPEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5277308
• LogD (pH = 7.4): 3.1678934
• Log P: 3.5258303
• 摩尔折射率: 105.8154 cm^3
• 极化性: 36.512405 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.5
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5