5-chloro-3-ethyl-4-[(3-methoxypyrrolidin-1-yl)methyl]-1-methyl-1H-pyrazole

• ChemBase编号: 750037
• 分子式: C12H20ClN3O
• 平均质量: 257.7597
• 单一同位素质量: 257.12948996
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(CC1)OC
• Canonical SMILES: COC1CCN(C1)Cc1c(CC)nn(c1Cl)C
• InChI: InChI=1S/C12H20ClN3O/c1-4-11-10(12(13)15(2)14-11)8-16-6-5-9(7-16)17-3/h9H,4-8H2,1-3H3
• InChIKey: KFUYJEPYYMHWCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-ethyl-4-[(3-methoxypyrrolidin-1-yl)methyl]-1-methyl-1H-pyrazole
• IUPAC传统名: 5-chloro-3-ethyl-4-[(3-methoxypyrrolidin-1-yl)methyl]-1-methylpyrazole
• 别名: 5-chloro-3-ethyl-4-[(3-methoxypyrrolidin-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): -0.5464519
• LogD (pH = 7.4): 1.069031
• Log P: 1.3946904
• 摩尔折射率: 81.1385 cm^3
• 极化性: 26.958523 Å^3
• 极化表面积: 30.29 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: 1.15
• LOG S: -1.05
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4