N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 864743
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNC(=O)c1cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCc1nc2n(c1)c(c(s2)C)C
• InChI: InChI=1S/C17H17N5O2S/c1-9-4-5-15(24-9)13-6-14(21-20-13)16(23)18-7-12-8-22-10(2)11(3)25-17(22)19-12/h4-6,8H,7H2,1-3H3,(H,18,23)(H,20,21)
• InChIKey: NJEUGWDZEJNDCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.689972
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9901775
• LogD (pH = 7.4): 2.014219
• Log P: 2.036003
• 摩尔折射率: 107.6536 cm^3
• 极化性: 36.193592 Å^3
• 极化表面积: 88.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.51
• 极化表面积: 88.22 Å^2
• 可自由旋转的化学键: 4