(1,4-dioxan-2-ylmethyl)({[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 397370
• 分子式: C23H26FN3O3
• 平均质量: 411.4692432
• 单一同位素质量: 411.19581993
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(CC1OCCOC1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN(CC1COCCO1)C)c1ccccc1
• InChI: InChI=1S/C23H26FN3O3/c1-26(15-20-16-29-10-11-30-20)13-17-14-27(18-6-4-3-5-7-18)25-23(17)21-9-8-19(28-2)12-22(21)24/h3-9,12,14,20H,10-11,13,15-16H2,1-2H3
• InChIKey: GXGCRHVTYQJWIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)({[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)({[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl})methylamine
• 别名: (1,4-dioxan-2-ylmethyl){[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1632382
• LogD (pH = 7.4): 2.9373264
• Log P: 3.8128586
• 摩尔折射率: 114.1944 cm^3
• 极化性: 45.59414 Å^3
• 极化表面积: 48.75 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: 6
• 质子供体: 0
• Log P: 3.82
• LOG S: -3.27
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 6