5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-(pyrimidin-4-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 556811
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N(Cc1ncncc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)Cc1ccncn1
• InChI: InChI=1S/C18H17N5O4/c1-23(8-12-4-5-19-10-20-12)18(24)15-6-13(21-22-15)9-25-14-2-3-16-17(7-14)27-11-26-16/h2-7,10H,8-9,11H2,1H3,(H,21,22)
• InChIKey: LZMYQYGOMVRMHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-(pyrimidin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-(pyrimidin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-(4-pyrimidinylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.081027
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.95370835
• LogD (pH = 7.4): 0.9528612
• Log P: 0.95374364
• 摩尔折射率: 95.7201 cm^3
• 极化性: 36.1176 Å^3
• 极化表面积: 102.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.51
• 极化表面积: 102.46 Å^2
• 可自由旋转的化学键: 6