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

• ChemBase编号: 708227
• 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)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H23N5O/c1-14(2)17-11-18(23(3)22-17)19(25)20-10-9-15-12-21-24(13-15)16-7-5-4-6-8-16/h4-8,11-14H,9-10H2,1-3H3,(H,20,25)
• InChIKey: GXOPPLHILAEPAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.429448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8691518
• LogD (pH = 7.4): 2.869267
• Log P: 2.8692684
• 摩尔折射率: 110.3362 cm^3
• 极化性: 37.532726 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.25
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6