3-cyclopropyl-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 763992
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)c1cc(n[nH]1)C1CC1
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)c1[nH]nc(c1)C1CC1)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-3-15-12(2)18(24(23-15)14-7-5-4-6-8-14)20-19(25)17-11-16(21-22-17)13-9-10-13/h4-8,11,13H,3,9-10H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: IOHZJIYCIFCOLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.388637
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7206352
• LogD (pH = 7.4): 3.7165897
• Log P: 3.7209191
• 摩尔折射率: 99.0217 cm^3
• 极化性: 36.9135 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 3.23
• LOG S: -4.41
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5