{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(1,4-dioxan-2-ylmethyl)methylamine

• ChemBase编号: 697386
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1(nc(cc1C)C)c1cc(CN(CC2OCCOC2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)n1nc(cc1C)C)CC1COCCO1
• InChI: InChI=1S/C18H25N3O2/c1-14-9-15(2)21(19-14)17-6-4-5-16(10-17)11-20(3)12-18-13-22-7-8-23-18/h4-6,9-10,18H,7-8,11-13H2,1-3H3
• InChIKey: NJQAKLJTZQRDHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• IUPAC传统名: {[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-(1,4-dioxan-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.81427926
• LogD (pH = 7.4): 0.9224807
• Log P: 2.1256838
• 摩尔折射率: 92.4918 cm^3
• 极化性: 36.002083 Å^3
• 极化表面积: 39.52 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: 0
• Log P: 2.56
• LOG S: -2.68
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5