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

• ChemBase编号: 554951
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1c(OCCO)cccc1)CC
• Canonical SMILES: OCCOc1ccccc1CN(Cc1c(C)nn(c1C)CC)CC
• InChI: InChI=1S/C19H29N3O2/c1-5-21(14-18-15(3)20-22(6-2)16(18)4)13-17-9-7-8-10-19(17)24-12-11-23/h7-10,23H,5-6,11-14H2,1-4H3
• InChIKey: HVEAAKBDGDQFAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13745576
• LogD (pH = 7.4): 1.825659
• Log P: 2.2637498
• 摩尔折射率: 110.1106 cm^3
• 极化性: 37.72188 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.66
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 9