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

• ChemBase编号: 757355
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1cc(O)ccc1)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)CC)Cc1cccc(c1)O
• InChI: InChI=1S/C17H25N3O/c1-5-19(11-15-8-7-9-16(21)10-15)12-17-13(3)18-20(6-2)14(17)4/h7-10,21H,5-6,11-12H2,1-4H3
• InChIKey: RTMUWWHIGUQHSH-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}methyl)phenol
• IUPAC传统名: 3-({ethyl[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino}methyl)phenol
• 别名: 3-({ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.431783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.508884
• LogD (pH = 7.4): 2.2396917
• Log P: 2.6371262
• 摩尔折射率: 99.336 cm^3
• 极化性: 33.35469 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.0
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6