5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 692692
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C17H20N6O/c1-12-7-13(2)23(21-12)11-15-8-16(20-19-15)17(24)22(3)10-14-5-4-6-18-9-14/h4-9H,10-11H2,1-3H3,(H,19,20)
• InChIKey: WNIQLXOWSBWZKO-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-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-(3-pyridinylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.122094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7962718
• LogD (pH = 7.4): 0.8623379
• Log P: 0.871339
• 摩尔折射率: 103.8356 cm^3
• 极化性: 34.053795 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -4.05
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5