3-{ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}propane-1,2-diol

• ChemBase编号: 527017
• 分子式: C13H25N3O2
• 平均质量: 255.3565
• 单一同位素质量: 255.19467706
• SMILES: c1(c(n(nc1C)CC)C)CN(CC(O)CO)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)CC)CC(CO)O
• InChI: InChI=1S/C13H25N3O2/c1-5-15(7-12(18)9-17)8-13-10(3)14-16(6-2)11(13)4/h12,17-18H,5-9H2,1-4H3
• InChIKey: KVKBUIMJLHLAGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}propane-1,2-diol
• IUPAC传统名: 3-{ethyl[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino}propane-1,2-diol
• 别名: 3-{ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}propane-1,2-diol

理论计算性质

JChem

• Acid pKa: 13.997095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4435906
• LogD (pH = 7.4): -0.6748555
• Log P: 0.066613086
• 摩尔折射率: 84.9973 cm^3
• 极化性: 28.078217 Å^3
• 极化表面积: 61.52 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: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -0.88
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 7