(butan-2-yl)({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 530564
• 分子式: C20H23FN4
• 平均质量: 338.4218232
• 单一同位素质量: 338.19067498
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1cnccc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1c[nH]nc1c1ccc(cc1)F)Cc1cccnc1)C
• InChI: InChI=1S/C20H23FN4/c1-3-15(2)25(13-16-5-4-10-22-11-16)14-18-12-23-24-20(18)17-6-8-19(21)9-7-17/h4-12,15H,3,13-14H2,1-2H3,(H,23,24)
• InChIKey: KUKJKWSYUPUOSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(pyridin-3-ylmethyl)sec-butylamine
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-(pyridin-3-ylmethyl)butan-2-amine

理论计算性质

JChem

• Acid pKa: 14.501166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0732793
• LogD (pH = 7.4): 2.727594
• Log P: 4.1973104
• 摩尔折射率: 99.4158 cm^3
• 极化性: 39.015526 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 3.7
• LOG S: -2.52
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7