5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 518280
• 分子式: C15H19N7O2
• 平均质量: 329.35706
• 单一同位素质量: 329.16002288
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: Cc1cc(n(n1)Cc1[nH]nc(c1)C(=O)N(Cc1nonc1C)C)C
• InChI: InChI=1S/C15H19N7O2/c1-9-5-10(2)22(18-9)7-12-6-13(17-16-12)15(23)21(4)8-14-11(3)19-24-20-14/h5-6H,7-8H2,1-4H3,(H,16,17)
• InChIKey: FZFJQSZFMRXKIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.114563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.112096004
• LogD (pH = 7.4): -0.11743012
• Log P: -0.109301195
• 摩尔折射率: 100.4324 cm^3
• 极化性: 31.932272 Å^3
• 极化表面积: 105.73 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: 6
• 质子供体: 1
• Log P: -1.42
• LOG S: -1.7
• 极化表面积: 105.73 Å^2
• 可自由旋转的化学键: 5