3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylbenzamide

• ChemBase编号: 660795
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N(C(c2ncccc2)COC)C)ccc1
• Canonical SMILES: COCC(N(C(=O)c1cccc(c1)n1nc(cc1C)C)C)c1ccccn1
• InChI: InChI=1S/C21H24N4O2/c1-15-12-16(2)25(23-15)18-9-7-8-17(13-18)21(26)24(3)20(14-27-4)19-10-5-6-11-22-19/h5-13,20H,14H2,1-4H3
• InChIKey: PCZUYRVQEWBMTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylbenzamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylbenzamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4275818
• LogD (pH = 7.4): 2.4410672
• Log P: 2.4412415
• 摩尔折射率: 105.755 cm^3
• 极化性: 40.51203 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.53
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6