4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]benzamide

• ChemBase编号: 328700
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NC(c2n(ncc2)C)COC)cc1
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C19H23N5O2/c1-13-11-14(2)24(22-13)16-7-5-15(6-8-16)19(25)21-17(12-26-4)18-9-10-20-23(18)3/h5-11,17H,12H2,1-4H3,(H,21,25)
• InChIKey: RMKXLWLHXXLNNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.757484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5480226
• LogD (pH = 7.4): 1.54942
• Log P: 1.549438
• 摩尔折射率: 112.2432 cm^3
• 极化性: 38.139988 Å^3
• 极化表面积: 73.97 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: 1
• Log P: 1.84
• LOG S: -3.35
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6