N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 720849
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: n1c(cc([nH]1)CN(C(=O)c1c[nH]nc1)C)C(C)(C)C
• Canonical SMILES: CN(C(=O)c1c[nH]nc1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C13H19N5O/c1-13(2,3)11-5-10(16-17-11)8-18(4)12(19)9-6-14-15-7-9/h5-7H,8H2,1-4H3,(H,14,15)(H,16,17)
• InChIKey: HZECBFRYXXYQDJ-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-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methyl-1H-pyrazole-4-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.968507
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4543912
• LogD (pH = 7.4): 1.4538171
• Log P: 1.454987
• 摩尔折射率: 75.0886 cm^3
• 极化性: 27.362741 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.52
• LOG S: -1.55
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4