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

• ChemBase编号: 517832
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(C(=O)N(C2CCOC2)C)n[nH]c(c1)Cn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)N(C1COCC1)C
• InChI: InChI=1S/C15H21N5O2/c1-10-6-11(2)20(18-10)8-12-7-14(17-16-12)15(21)19(3)13-4-5-22-9-13/h6-7,13H,4-5,8-9H2,1-3H3,(H,16,17)
• InChIKey: BEXLGEXJARJWLT-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-(oxolan-3-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-N-(oxolan-3-yl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-(tetrahydro-3-furanyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.117705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2629704
• LogD (pH = 7.4): 0.25769356
• Log P: 0.2657647
• 摩尔折射率: 94.99 cm^3
• 极化性: 30.885849 Å^3
• 极化表面积: 76.04 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: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.33
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4