2-methyl-4-[4-({[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenyl]but-3-yn-2-ol

• ChemBase编号: 597325
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: n1(c(c(cn1)C(NCc1ccc(C#CC(O)(C)C)cc1)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C24H27N3O/c1-18(23-17-26-27(19(23)2)22-8-6-5-7-9-22)25-16-21-12-10-20(11-13-21)14-15-24(3,4)28/h5-13,17-18,25,28H,16H2,1-4H3
• InChIKey: MDHHYZPBUVPWEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-({[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenyl]but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-[4-({[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amino}methyl)phenyl]but-3-yn-2-ol
• 别名: 2-methyl-4-[4-({[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenyl]-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.715977
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.508195
• LogD (pH = 7.4): 3.156653
• Log P: 4.3616686
• 摩尔折射率: 113.3536 cm^3
• 极化性: 44.58533 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -6.47
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7