{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)[2-(pyrrolidin-1-yl)ethyl]amine

• ChemBase编号: 599207
• 分子式: C18H25FN4
• 平均质量: 316.4163032
• 单一同位素质量: 316.20632504
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN(CCN1CCCC1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1F)C)CCN1CCCC1
• InChI: InChI=1S/C18H25FN4/c1-21(11-12-23-9-5-6-10-23)13-15-14-22(2)20-18(15)16-7-3-4-8-17(16)19/h3-4,7-8,14H,5-6,9-13H2,1-2H3
• InChIKey: CNRIHHVCCVGMFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)[2-(pyrrolidin-1-yl)ethyl]amine
• IUPAC传统名: {[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}(methyl)[2-(pyrrolidin-1-yl)ethyl]amine
• 别名: N-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methyl-2-(1-pyrrolidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.68101054
• LogD (pH = 7.4): 0.7268802
• Log P: 2.9427223
• 摩尔折射率: 104.0448 cm^3
• 极化性: 36.567028 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.0
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6