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

• ChemBase编号: 850844
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(c(c1)C)C)CC1COCCO1
• InChI: InChI=1S/C18H25N3O2/c1-13-4-5-15(8-14(13)2)18-16(9-19-20-18)10-21(3)11-17-12-22-6-7-23-17/h4-5,8-9,17H,6-7,10-12H2,1-3H3,(H,19,20)
• InChIKey: UBPPITURTIIBFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.508347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3702449
• LogD (pH = 7.4): 2.1428576
• Log P: 3.0730362
• 摩尔折射率: 92.9229 cm^3
• 极化性: 36.694305 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -1.72
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5