N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 613757
• 分子式: C15H14N6OS2
• 平均质量: 358.44126
• 单一同位素质量: 358.0670511
• SMILES: c12nc(cn1ncs2)C(NC(=O)c1cc(n[nH]1)c1sc(cc1)C)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NC(c1cn2c(n1)scn2)C
• InChI: InChI=1S/C15H14N6OS2/c1-8-3-4-13(24-8)10-5-11(20-19-10)14(22)17-9(2)12-6-21-15(18-12)23-7-16-21/h3-7,9H,1-2H3,(H,17,22)(H,19,20)
• InChIKey: ZBDBXONDJGVPCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.985009
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.911372
• LogD (pH = 7.4): 2.9011145
• Log P: 2.9119925
• 摩尔折射率: 114.4438 cm^3
• 极化性: 35.454296 Å^3
• 极化表面积: 87.97 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: 1.21
• LOG S: -2.85
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4