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

• ChemBase编号: 782500
• 分子式: C25H26N4O
• 平均质量: 398.50014
• 单一同位素质量: 398.21066147
• SMILES: n1(c(c(cn1)C(NCc1ccc(NC(=O)C)cc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CNC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C25H26N4O/c1-17(26-15-20-11-13-22(14-12-20)28-19(3)30)24-16-27-29(18(24)2)25-10-6-8-21-7-4-5-9-23(21)25/h4-14,16-17,26H,15H2,1-3H3,(H,28,30)
• InChIKey: ISCOZNFRBJKIMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355122
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.343832
• LogD (pH = 7.4): 2.9990227
• Log P: 4.1852098
• 摩尔折射率: 123.162 cm^3
• 极化性: 48.293823 Å^3
• 极化表面积: 58.95 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: 4
• 质子供体: 2
• Log P: 3.44
• LOG S: -5.85
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6