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

• ChemBase编号: 534897
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1c([nH]nc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cc(nn1C)C(C)C)Cc1cn[nH]c1c1ccccc1
• InChI: InChI=1S/C19H23N5O/c1-13(2)16-10-17(24(4)22-16)19(25)23(3)12-15-11-20-21-18(15)14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3,(H,20,21)
• InChIKey: HKMOGWPGQAIPHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.589703
• LogD (pH = 7.4): 2.589838
• Log P: 2.5898752
• 摩尔折射率: 110.8173 cm^3
• 极化性: 38.207558 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: 2.52
• LOG S: -3.81
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5