N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 647065
• 分子式: C16H16N4OS2
• 平均质量: 344.45444
• 单一同位素质量: 344.07655315
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CCC2)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C16H16N4OS2/c1-20(16(21)14-11-4-2-5-12(11)18-19-14)8-10-9-23-15(17-10)13-6-3-7-22-13/h3,6-7,9H,2,4-5,8H2,1H3,(H,18,19)
• InChIKey: BGDYPZXOLGVCDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.999678
• LogD (pH = 7.4): 2.9997072
• Log P: 2.999708
• 摩尔折射率: 102.4482 cm^3
• 极化性: 34.659946 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.29
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4