N-butyl-4-methyl-3-phenyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 390917
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)N(Cc1ncccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1[nH]nc(c1C)c1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C21H24N4O/c1-3-4-14-25(15-18-12-8-9-13-22-18)21(26)20-16(2)19(23-24-20)17-10-6-5-7-11-17/h5-13H,3-4,14-15H2,1-2H3,(H,23,24)
• InChIKey: FJOHOPSILUDENJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-4-methyl-3-phenyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-butyl-4-methyl-5-phenyl-N-(pyridin-2-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-butyl-4-methyl-3-phenyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.690509
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.936399
• LogD (pH = 7.4): 3.9536474
• Log P: 3.954092
• 摩尔折射率: 104.1072 cm^3
• 极化性: 40.617737 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.64
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7