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

• ChemBase编号: 372000
• 分子式: C18H23FN4
• 平均质量: 314.4004232
• 单一同位素质量: 314.19067498
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCC1CN(CC1)CC=C
• Canonical SMILES: C=CCN1CCC(C1)CNCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4/c1-2-8-23-9-7-14(13-23)10-20-11-16-12-21-22-18(16)15-3-5-17(19)6-4-15/h2-6,12,14,20H,1,7-11,13H2,(H,21,22)
• InChIKey: MSMWQBUCFRVMJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl})amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl})amine
• 别名: 1-(1-allylpyrrolidin-3-yl)-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.503617
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.590307
• LogD (pH = 7.4): -0.17355675
• Log P: 2.8272011
• 摩尔折射率: 92.706 cm^3
• 极化性: 36.402905 Å^3
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -2.46
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 7