{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl})amine

• ChemBase编号: 392249
• 分子式: C20H18F3N5O
• 平均质量: 401.3850296
• 单一同位素质量: 401.14634488
• SMILES: c1(c2c(c[nH]n2)CNCCc2nc(C(F)(F)F)cc(n2)C)oc2c(c1)cccc2
• Canonical SMILES: Cc1nc(CCNCc2c[nH]nc2c2cc3c(o2)cccc3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C20H18F3N5O/c1-12-8-17(20(21,22)23)27-18(26-12)6-7-24-10-14-11-25-28-19(14)16-9-13-4-2-3-5-15(13)29-16/h2-5,8-9,11,24H,6-7,10H2,1H3,(H,25,28)
• InChIKey: WUYHCEXZLBRVSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl})amine
• IUPAC传统名: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl})amine
• 别名: N-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethanamine

理论计算性质

JChem

• Acid pKa: 12.623839
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.72704035
• LogD (pH = 7.4): 2.1499903
• Log P: 3.9220173
• 摩尔折射率: 102.1564 cm^3
• 极化性: 39.957947 Å^3
• 极化表面积: 79.63 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: 5
• 质子供体: 2
• Log P: 3.27
• LOG S: -5.76
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 6