4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(furan-3-ylmethyl)-N-methylbenzamide

• ChemBase编号: 425044
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N(Cc2cocc2)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C18H19N3O2/c1-13-10-14(2)21(19-13)17-6-4-16(5-7-17)18(22)20(3)11-15-8-9-23-12-15/h4-10,12H,11H2,1-3H3
• InChIKey: IIMPVOXHHWYYTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(furan-3-ylmethyl)-N-methylbenzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-(furan-3-ylmethyl)-N-methylbenzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-furylmethyl)-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5513923
• LogD (pH = 7.4): 2.5526903
• Log P: 2.552707
• 摩尔折射率: 90.1587 cm^3
• 极化性: 33.89689 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.33
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4