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

• ChemBase编号: 501309
• 分子式: C13H14N6OS
• 平均质量: 302.35486
• 单一同位素质量: 302.0949801
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC(c1nc2n(c1)ncs2)C
• Canonical SMILES: CC(c1cn2c(n1)scn2)NC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C13H14N6OS/c1-7(10-5-19-13(16-10)21-6-14-19)15-12(20)11-8-3-2-4-9(8)17-18-11/h5-7H,2-4H2,1H3,(H,15,20)(H,17,18)
• InChIKey: NKSUAXHSNUCLRW-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)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.999256
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6930557
• LogD (pH = 7.4): 1.6935292
• Log P: 1.6935363
• 摩尔折射率: 100.3966 cm^3
• 极化性: 28.781157 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.14
• LOG S: -2.83
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 3