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

• ChemBase编号: 508918
• 分子式: C14H16N6OS
• 平均质量: 316.38144
• 单一同位素质量: 316.11063016
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1n[nH]c2c1CCC2
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CCNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C14H16N6OS/c1-8-19-20-7-9(16-14(20)22-8)5-6-15-13(21)12-10-3-2-4-11(10)17-18-12/h7H,2-6H2,1H3,(H,15,21)(H,17,18)
• InChIKey: ZRPYCFLEJSKPAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0473995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4814833
• LogD (pH = 7.4): 1.4848061
• Log P: 1.4848496
• 摩尔折射率: 105.0428 cm^3
• 极化性: 30.52725 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: 5
• 质子供体: 2
• Log P: 2.02
• LOG S: -5.34
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4