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

• ChemBase编号: 451573
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1cc(OCC(=O)N)ccc1)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)CC)Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C19H28N4O2/c1-5-22(12-18-14(3)21-23(6-2)15(18)4)11-16-8-7-9-17(10-16)25-13-19(20)24/h7-10H,5-6,11-13H2,1-4H3,(H2,20,24)
• InChIKey: MHWHGKMEWCZIPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.478554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.92903876
• LogD (pH = 7.4): 0.84287125
• Log P: 1.6248926
• 摩尔折射率: 111.7251 cm^3
• 极化性: 38.308956 Å^3
• 极化表面积: 73.38 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: 1.77
• LOG S: -3.22
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 9