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

• ChemBase编号: 477707
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)c1c[nH]nc1)C
• Canonical SMILES: O=C(c1cn[nH]c1)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C12H17N5O/c1-8-11(9(2)16-15-8)4-5-17(3)12(18)10-6-13-14-7-10/h6-7H,4-5H2,1-3H3,(H,13,14)(H,15,16)
• InChIKey: RJQGQOWGSNMHAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.979656
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.22024596
• LogD (pH = 7.4): 0.22249569
• Log P: 0.22367205
• 摩尔折射率: 71.4134 cm^3
• 极化性: 25.453995 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: 0.17
• LOG S: -2.46
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4