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

• ChemBase编号: 864518
• 分子式: C14H25N3O3
• 平均质量: 283.3666
• 单一同位素质量: 283.18959168
• SMILES: c1(c(n(nc1C)CCO)C)CN(CC1OCCOC1)C
• Canonical SMILES: OCCn1nc(c(c1C)CN(CC1OCCOC1)C)C
• InChI: InChI=1S/C14H25N3O3/c1-11-14(12(2)17(15-11)4-5-18)9-16(3)8-13-10-19-6-7-20-13/h13,18H,4-10H2,1-3H3
• InChIKey: ZDMBHHJFJYBRAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-3,5-dimethylpyrazol-1-yl)ethanol
• 别名: 2-(4-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-3,5-dimethyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4637835
• LogD (pH = 7.4): -0.74158835
• Log P: -0.22237676
• 摩尔折射率: 89.3258 cm^3
• 极化性: 29.977568 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -0.24
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 6