1-{3-[({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}ethan-1-one

• ChemBase编号: 660757
• 分子式: C25H25N3O
• 平均质量: 383.4855
• 单一同位素质量: 383.19976244
• SMILES: n1(c(c(cn1)C(NCc1cc(C(=O)C)ccc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(=O)c1cccc(c1)CNC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C25H25N3O/c1-17(26-15-20-8-6-11-22(14-20)19(3)29)24-16-27-28(18(24)2)25-13-7-10-21-9-4-5-12-23(21)25/h4-14,16-17,26H,15H2,1-3H3
• InChIKey: WISSCKMNMDHFDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[({1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}amino)methyl]phenyl}ethanone
• 别名: 1-{3-[({1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}ethanone

理论计算性质

Provided by Chembridge

• Log P: 3.86
• LOG S: -5.7
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 118.7018 cm^3
• 极化性: 47.181007 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.060698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8057775
• LogD (pH = 7.4): 3.5154939
• Log P: 4.505147