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

• ChemBase编号: 600207
• 分子式: C25H25N3O2
• 平均质量: 399.4849
• 单一同位素质量: 399.19467706
• SMILES: n1(c(c(cn1)C(NCc1ccc(C(=O)OC)cc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C25H25N3O2/c1-17(26-15-19-11-13-21(14-12-19)25(29)30-3)23-16-27-28(18(23)2)24-10-6-8-20-7-4-5-9-22(20)24/h4-14,16-17,26H,15H2,1-3H3
• InChIKey: GWWHYCJSHKDKHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.222043
• LogD (pH = 7.4): 3.9235616
• Log P: 4.9509764
• 摩尔折射率: 120.3243 cm^3
• 极化性: 47.811363 Å^3
• 极化表面积: 56.15 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: 5
• 质子供体: 1
• Log P: 4.39
• LOG S: -6.16
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6