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

• ChemBase编号: 614283
• 分子式: C21H21ClFN3O2
• 平均质量: 401.8617432
• 单一同位素质量: 401.13063283
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCC1OCCOC1)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCC1OCCOC1
• InChI: InChI=1S/C21H21ClFN3O2/c22-20-4-2-1-3-19(20)21-15(11-24-12-18-14-27-9-10-28-18)13-26(25-21)17-7-5-16(23)6-8-17/h1-8,13,18,24H,9-12,14H2
• InChIKey: CHWFGWHKMLVJFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)amine
• 别名: 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)-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): 1.162612
• LogD (pH = 7.4): 2.6478322
• Log P: 4.1915264
• 摩尔折射率: 107.2413 cm^3
• 极化性: 43.10615 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: 3.87
• LOG S: -4.63
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 6