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

• ChemBase编号: 769551
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(cc1)c1ccccc1)CC1COCCO1
• InChI: InChI=1S/C22H25N3O2/c1-25(15-21-16-26-11-12-27-21)14-20-13-23-24-22(20)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,13,21H,11-12,14-16H2,1H3,(H,23,24)
• InChIKey: QPAOOSGTWWDETL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.4735565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9907553
• LogD (pH = 7.4): 2.7633708
• Log P: 3.6934187
• 摩尔折射率: 107.9767 cm^3
• 极化性: 44.19202 Å^3

Provided by Chembridge

• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -2.43