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

• ChemBase编号: 675769
• 分子式: C17H16N4O4S
• 平均质量: 372.39834
• 单一同位素质量: 372.08922601
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)NCc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)CNC(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H16N4O4S/c1-10-8-26-16(19-10)6-18-17(22)13-4-11(20-21-13)7-23-12-2-3-14-15(5-12)25-9-24-14/h2-5,8H,6-7,9H2,1H3,(H,18,22)(H,20,21)
• InChIKey: YWCMDVYDSCHWDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.106147
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4351811
• LogD (pH = 7.4): 1.4271818
• Log P: 1.4354354
• 摩尔折射率: 93.8082 cm^3
• 极化性: 35.645706 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: 1.96
• LOG S: -4.77
• 极化表面积: 98.36 Å^2
• 可自由旋转的化学键: 6