N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}-2-(methylamino)acetamide

• ChemBase编号: 473892
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1(c(c(cn1)C(NC(=O)CNC)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CNCC(=O)NC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C19H22N4O/c1-13(22-19(24)12-20-3)17-11-21-23(14(17)2)18-10-6-8-15-7-4-5-9-16(15)18/h4-11,13,20H,12H2,1-3H3,(H,22,24)
• InChIKey: QQCBLVKMXIUZKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}-2-(methylamino)acetamide
• IUPAC传统名: N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}-2-(methylamino)acetamide
• 别名: 2-(methylamino)-N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.386249
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.85313535
• LogD (pH = 7.4): 0.7038251
• Log P: 2.117743
• 摩尔折射率: 96.4899 cm^3
• 极化性: 38.671593 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.28
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5