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

• ChemBase编号: 491267
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCc1[nH]nc(c1)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCc1[nH]nc(c1)C)C
• InChI: InChI=1S/C13H19N5O/c1-4-5-18-8-12(10(3)17-18)13(19)14-7-11-6-9(2)15-16-11/h6,8H,4-5,7H2,1-3H3,(H,14,19)(H,15,16)
• InChIKey: BQMMBNQAFOTJPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.449034
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5648346
• LogD (pH = 7.4): 0.5661342
• Log P: 0.56615114
• 摩尔折射率: 85.5696 cm^3
• 极化性: 27.207352 Å^3
• 极化表面积: 75.6 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: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -4.32
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3