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

• ChemBase编号: 694002
• 分子式: C15H14N6O2S
• 平均质量: 342.37566
• 单一同位素质量: 342.08989472
• SMILES: c12nc(cn1ncs2)C(NC(=O)c1cc(n[nH]1)c1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NC(c1cn2c(n1)scn2)C
• InChI: InChI=1S/C15H14N6O2S/c1-8-3-4-13(23-8)10-5-11(20-19-10)14(22)17-9(2)12-6-21-15(18-12)24-7-16-21/h3-7,9H,1-2H3,(H,17,22)(H,19,20)
• InChIKey: BLICASMBPIUPFX-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-methylfuran-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-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.686725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7480378
• LogD (pH = 7.4): 1.7274525
• Log P: 1.7487916
• 摩尔折射率: 110.0382 cm^3
• 极化性: 33.6781 Å^3
• 极化表面积: 101.11 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: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.29
• 极化表面积: 101.11 Å^2
• 可自由旋转的化学键: 4