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

• ChemBase编号: 849650
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: n1(c(c(cn1)C(NCc1cc(C(=O)C)ccc1)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H23N3O/c1-15(22-13-18-8-7-9-19(12-18)17(3)25)21-14-23-24(16(21)2)20-10-5-4-6-11-20/h4-12,14-15,22H,13H2,1-3H3
• InChIKey: FFDIOOXVYXYKMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.060698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8160256
• LogD (pH = 7.4): 2.5256724
• Log P: 3.51567
• 摩尔折射率: 102.2516 cm^3
• 极化性: 39.590054 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.73
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6