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

• ChemBase编号: 843200
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1(c(c(cn1)C(NCc1ccc(C(=O)OC)cc1)C)C)c1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C21H23N3O2/c1-15(22-13-17-9-11-18(12-10-17)21(25)26-3)20-14-23-24(16(20)2)19-7-5-4-6-8-19/h4-12,14-15,22H,13H2,1-3H3
• InChIKey: FWDCGNPYBHJQBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amino}methyl)benzoate
• IUPAC传统名: methyl 4-({[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amino}methyl)benzoate
• 别名: methyl 4-({[1-(5-methyl-1-phenyl-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): 1.2323008
• LogD (pH = 7.4): 2.9337394
• Log P: 3.9614997
• 摩尔折射率: 103.8741 cm^3
• 极化性: 40.243553 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: 3.22
• LOG S: -5.2
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6