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

• ChemBase编号: 751454
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)Cc1c(C)nn(c1Cl)C)OC
• InChI: InChI=1S/C18H24ClN3O2/c1-12-16(18(19)21(2)20-12)11-22-8-7-13(10-22)15-9-14(23-3)5-6-17(15)24-4/h5-6,9,13H,7-8,10-11H2,1-4H3
• InChIKey: FGOGHMQIFSNCKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.029424697
• LogD (pH = 7.4): 1.7273989
• Log P: 2.38216
• 摩尔折射率: 107.9355 cm^3
• 极化性: 37.124702 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.34
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5