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

• ChemBase编号: 492791
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCc1cn(nc1)c1c(OC)cccc1)N
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C18H22N6O2/c1-11-16(12(2)23-22-11)17(19)18(25)20-8-13-9-21-24(10-13)14-6-4-5-7-15(14)26-3/h4-7,9-10,17H,8,19H2,1-3H3,(H,20,25)(H,22,23)
• InChIKey: QMLQIPZCYDEFPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.563124
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3671461
• LogD (pH = 7.4): 0.20062695
• Log P: 0.49342313
• 摩尔折射率: 99.9463 cm^3
• 极化性: 38.107292 Å^3
• 极化表面积: 110.85 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: 5
• 质子供体: 3
• Log P: 1.11
• LOG S: -2.73
• 极化表面积: 110.85 Å^2
• 可自由旋转的化学键: 6