5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 858228
• 分子式: C18H18N4O5
• 平均质量: 370.35932
• 单一同位素质量: 370.1277197
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H18N4O5/c1-11-5-14(27-21-11)8-22(2)18(23)15-6-12(19-20-15)9-24-13-3-4-16-17(7-13)26-10-25-16/h3-7H,8-10H2,1-2H3,(H,19,20)
• InChIKey: VIPSNUQVQSLFSJ-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-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.080438
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2116821
• LogD (pH = 7.4): 1.2108154
• Log P: 1.2116988
• 摩尔折射率: 95.489 cm^3
• 极化性: 35.694466 Å^3
• 极化表面积: 102.71 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: 1.1
• LOG S: -3.13
• 极化表面积: 102.71 Å^2
• 可自由旋转的化学键: 6