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

• ChemBase编号: 377968
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1ccc(NC(=O)C)cc1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C20H30N4O2/c1-6-24-16(3)20(15(2)22-24)14-23(11-12-26-5)13-18-7-9-19(10-8-18)21-17(4)25/h7-10H,6,11-14H2,1-5H3,(H,21,25)
• InChIKey: NCZGHSFLPMZKOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27159917
• LogD (pH = 7.4): 1.4441148
• Log P: 1.9454501
• 摩尔折射率: 118.513 cm^3
• 极化性: 40.1545 Å^3
• 极化表面积: 59.39 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: 1.9
• LOG S: -3.44
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9