1-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 529280
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1nc(c[nH]1)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1[nH]cc(n1)C)C
• InChI: InChI=1S/C13H19N5O/c1-4-5-10-6-11(18(3)17-10)13(19)15-8-12-14-7-9(2)16-12/h6-7H,4-5,8H2,1-3H3,(H,14,16)(H,15,19)
• InChIKey: UQHJSQLTJNWDHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.845835
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.14988011
• LogD (pH = 7.4): 0.46298546
• Log P: 0.48243776
• 摩尔折射率: 84.1193 cm^3
• 极化性: 27.219494 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: 3
• 质子供体: 2
• Log P: 0.14
• LOG S: -2.54
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5