2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

• ChemBase编号: 368204
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(nc(c(c1C)CC(=O)N(Cc1ncc[nH]1)C)C)c1ccccc1
• Canonical SMILES: CN(C(=O)Cc1c(C)nn(c1C)c1ccccc1)Cc1[nH]ccn1
• InChI: InChI=1S/C18H21N5O/c1-13-16(11-18(24)22(3)12-17-19-9-10-20-17)14(2)23(21-13)15-7-5-4-6-8-15/h4-10H,11-12H2,1-3H3,(H,19,20)
• InChIKey: ZSPREJVUKZIPJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.607371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71603453
• LogD (pH = 7.4): 1.3225898
• Log P: 1.3473232
• 摩尔折射率: 93.9785 cm^3
• 极化性: 35.90753 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.78
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5