N-[2-(4-chlorophenyl)ethyl]-2-{methyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}acetamide

• ChemBase编号: 431284
• 分子式: C18H25ClN4O
• 平均质量: 348.8703
• 单一同位素质量: 348.17168912
• SMILES: c1(c(n(nc1C)C)C)CN(CC(=O)NCCc1ccc(Cl)cc1)C
• Canonical SMILES: O=C(CN(Cc1c(C)nn(c1C)C)C)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H25ClN4O/c1-13-17(14(2)23(4)21-13)11-22(3)12-18(24)20-10-9-15-5-7-16(19)8-6-15/h5-8H,9-12H2,1-4H3,(H,20,24)
• InChIKey: AGMAVFIZISICQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.837583
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0227152
• LogD (pH = 7.4): 2.116739
• Log P: 2.18533
• 摩尔折射率: 110.2212 cm^3
• 极化性: 37.65896 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.91
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7