2-(1H-imidazol-2-yl)-N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}benzamide

• ChemBase编号: 480945
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(ncc(c1)CN(C(=O)c1c(c2ncc[nH]2)cccc1)C)C(C)C
• Canonical SMILES: CN(C(=O)c1ccccc1c1ncc[nH]1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C18H21N5O/c1-13(2)23-12-14(10-21-23)11-22(3)18(24)16-7-5-4-6-15(16)17-19-8-9-20-17/h4-10,12-13H,11H2,1-3H3,(H,19,20)
• InChIKey: UYBVSDQPHPMSGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-2-yl)-N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}benzamide
• IUPAC传统名: 2-(1H-imidazol-2-yl)-N-[(1-isopropylpyrazol-4-yl)methyl]-N-methylbenzamide
• 别名: 2-(1H-imidazol-2-yl)-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.354466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5375681
• LogD (pH = 7.4): 2.0843146
• Log P: 2.1032546
• 摩尔折射率: 115.6696 cm^3
• 极化性: 35.767982 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: 0.15
• LOG S: -3.0
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5