N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-3-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 840227
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(cc([nH]1)CN(C(=O)c1cc(n2nccc2)ccc1)C)C(C)(C)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)n1cccn1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C19H23N5O/c1-19(2,3)17-12-15(21-22-17)13-23(4)18(25)14-7-5-8-16(11-14)24-10-6-9-20-24/h5-12H,13H2,1-4H3,(H,21,22)
• InChIKey: OPWPLEDIIOSWIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-3-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methyl-3-(pyrazol-1-yl)benzamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-3-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.413275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2360022
• LogD (pH = 7.4): 3.2366138
• Log P: 3.2366216
• 摩尔折射率: 99.7629 cm^3
• 极化性: 37.60456 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: 3.02
• LOG S: -4.24
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5