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

• ChemBase编号: 601049
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CC)[nH]nc(c1)C
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)C)Cc1cnn(c1)C
• InChI: InChI=1S/C12H17N5O/c1-4-17(8-10-6-13-16(3)7-10)12(18)11-5-9(2)14-15-11/h5-7H,4,8H2,1-3H3,(H,14,15)
• InChIKey: DOONRTIMBNRXMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.842788
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13567165
• LogD (pH = 7.4): 0.13440597
• Log P: 0.13593465
• 摩尔折射率: 81.3508 cm^3
• 极化性: 25.451958 Å^3
• 极化表面积: 66.81 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: 1
• Log P: -0.95
• LOG S: -1.5
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4