2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 666409
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(C(C(=O)N(Cc2c(n[nH]c2)c2ccccc2)C)C)nc(cc1C)C
• Canonical SMILES: O=C(C(n1nc(cc1C)C)C)N(Cc1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C19H23N5O/c1-13-10-14(2)24(22-13)15(3)19(25)23(4)12-17-11-20-21-18(17)16-8-6-5-7-9-16/h5-11,15H,12H2,1-4H3,(H,20,21)
• InChIKey: PUCHAGFQOOPVJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.470874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.478459
• LogD (pH = 7.4): 2.480896
• Log P: 2.4809272
• 摩尔折射率: 109.9609 cm^3
• 极化性: 38.429276 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: 2.49
• LOG S: -3.79
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5