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

• ChemBase编号: 327663
• 分子式: C16H24ClN5
• 平均质量: 321.84826
• 单一同位素质量: 321.17202347
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC(C1)n1nc(cc1C)C)Cl)C
• InChI: InChI=1S/C16H24ClN5/c1-5-15-14(16(17)20(4)19-15)10-21-7-6-13(9-21)22-12(3)8-11(2)18-22/h8,13H,5-7,9-10H2,1-4H3
• InChIKey: QOBYCBKSOTZNST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-3-ethyl-1-methyl-1H-pyrazole
• IUPAC传统名: 5-chloro-4-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-3-ethyl-1-methylpyrazole
• 别名: 5-chloro-4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-3-ethyl-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): -0.0045277225
• LogD (pH = 7.4): 1.639802
• Log P: 2.0021782
• 摩尔折射率: 112.8286 cm^3
• 极化性: 34.26127 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.77
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4