{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)amine

• ChemBase编号: 862813
• 分子式: C22H23F2N3O2
• 平均质量: 399.4337264
• 单一同位素质量: 399.17583343
• SMILES: n1(nc(c(c1)CNCC1OCCOC1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CNCC1OCCOC1
• InChI: InChI=1S/C22H23F2N3O2/c1-15-4-2-3-5-19(15)22-16(11-25-12-18-14-28-8-9-29-18)13-27(26-22)21-7-6-17(23)10-20(21)24/h2-7,10,13,18,25H,8-9,11-12,14H2,1H3
• InChIKey: RSHQIQAPEQIWTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)amine
• 别名: 1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]-N-(1,4-dioxan-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2145675
• LogD (pH = 7.4): 2.6996207
• Log P: 4.243605
• 摩尔折射率: 107.6941 cm^3
• 极化性: 42.6506 Å^3
• 极化表面积: 48.31 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: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.81
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 6