2-{[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-1-(4-hydroxyphenyl)ethan-1-one

• ChemBase编号: 627707
• 分子式: C15H18ClN3O2
• 平均质量: 307.77532
• 单一同位素质量: 307.10875451
• SMILES: c1(c(n(nc1C)C)Cl)CN(CC(=O)c1ccc(cc1)O)C
• Canonical SMILES: CN(Cc1c(C)nn(c1Cl)C)CC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C15H18ClN3O2/c1-10-13(15(16)19(3)17-10)8-18(2)9-14(21)11-4-6-12(20)7-5-11/h4-7,20H,8-9H2,1-3H3
• InChIKey: DWWADGZHVMKGAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-1-(4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 2-{[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}-1-(4-hydroxyphenyl)ethanone
• 别名: 2-[[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]-1-(4-hydroxyphenyl)ethanone

理论计算性质

JChem

• Acid pKa: 7.7326865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5341644
• LogD (pH = 7.4): 1.5534254
• Log P: 1.7215852
• 摩尔折射率: 94.7841 cm^3
• 极化性: 31.721876 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -1.95
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5