5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 505777
• 分子式: C18H18N4O4S
• 平均质量: 386.42492
• 单一同位素质量: 386.10487608
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)NC(c1nc(cs1)C)C
• Canonical SMILES: Cc1csc(n1)C(NC(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H18N4O4S/c1-10-8-27-18(19-10)11(2)20-17(23)14-5-12(21-22-14)7-24-13-3-4-15-16(6-13)26-9-25-15/h3-6,8,11H,7,9H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: OEEQYLWPWYYGNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.102562
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.003965
• LogD (pH = 7.4): 1.9958787
• Log P: 2.0041997
• 摩尔折射率: 98.3021 cm^3
• 极化性: 37.472122 Å^3
• 极化表面积: 98.36 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: 6
• 质子供体: 2
• Log P: 2.27
• LOG S: -5.2
• 极化表面积: 98.36 Å^2
• 可自由旋转的化学键: 6