5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 406183
• 分子式: C18H15N5O4S
• 平均质量: 397.4078
• 单一同位素质量: 397.08447499
• SMILES: c12nc(cn1ccs2)CNC(=O)c1n[nH]c(c1)COc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccc2c(c1)OCO2)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C18H15N5O4S/c24-17(19-7-12-8-23-3-4-28-18(23)20-12)14-5-11(21-22-14)9-25-13-1-2-15-16(6-13)27-10-26-15/h1-6,8H,7,9-10H2,(H,19,24)(H,21,22)
• InChIKey: KGOUWKKJHHWUNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-pyrazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.106983
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4635116
• LogD (pH = 7.4): 1.4652221
• Log P: 1.4735829
• 摩尔折射率: 111.6135 cm^3
• 极化性: 37.76627 Å^3
• 极化表面积: 102.77 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: 2
• Log P: 1.95
• LOG S: -5.03
• 极化表面积: 102.77 Å^2
• 可自由旋转的化学键: 6