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

• ChemBase编号: 830072
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)CC1COCCO1
• InChI: InChI=1S/C23H27N3O3/c1-25(16-22-17-27-12-13-28-22)14-19-15-26(2)24-23(19)18-8-10-21(11-9-18)29-20-6-4-3-5-7-20/h3-11,15,22H,12-14,16-17H2,1-2H3
• InChIKey: DVCYBAUZNHWPRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.97996557
• LogD (pH = 7.4): 2.7531197
• Log P: 3.6701567
• 摩尔折射率: 124.2973 cm^3
• 极化性: 45.25664 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: 3.75
• LOG S: -2.18
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 7