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

• ChemBase编号: 691989
• 分子式: C18H17N3O
• 平均质量: 291.34708
• 单一同位素质量: 291.13716218
• SMILES: c1(c(c(nn1c1ccccc1)C)c1cc(C(=O)C)ccc1)N
• Canonical SMILES: Cc1nn(c(c1c1cccc(c1)C(=O)C)N)c1ccccc1
• InChI: InChI=1S/C18H17N3O/c1-12-17(15-8-6-7-14(11-15)13(2)22)18(19)21(20-12)16-9-4-3-5-10-16/h3-11H,19H2,1-2H3
• InChIKey: VKJSUZNDKJWNNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.00134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6500058
• LogD (pH = 7.4): 2.6556005
• Log P: 2.6556723
• 摩尔折射率: 88.5039 cm^3
• 极化性: 35.057693 Å^3
• 极化表面积: 60.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.19
• 极化表面积: 60.91 Å^2
• 可自由旋转的化学键: 3