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

• ChemBase编号: 396091
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(c(n(nc1C)C)C)CN(CC(=O)NCc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CNC(=O)CN(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C18H26N4O2/c1-13-16(14(2)22(4)20-13)11-21(3)12-18(23)19-10-15-8-6-7-9-17(15)24-5/h6-9H,10-12H2,1-5H3,(H,19,23)
• InChIKey: SCEAARQGVFWRJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.207518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.027216932
• LogD (pH = 7.4): 1.0664318
• Log P: 1.1349528
• 摩尔折射率: 107.1246 cm^3
• 极化性: 36.468815 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.92
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7