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

• ChemBase编号: 715173
• 分子式: C16H16N4OS2
• 平均质量: 344.45444
• 单一同位素质量: 344.07655315
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N(Cc1n[nH]c2c1CCC2)C
• Canonical SMILES: CN(C(=O)c1csc(n1)c1cccs1)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H16N4OS2/c1-20(8-12-10-4-2-5-11(10)18-19-12)16(21)13-9-23-15(17-13)14-6-3-7-22-14/h3,6-7,9H,2,4-5,8H2,1H3,(H,18,19)
• InChIKey: HGXVYCPGBASRST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.415902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9995964
• LogD (pH = 7.4): 2.9997065
• Log P: 2.999708
• 摩尔折射率: 102.4482 cm^3
• 极化性: 34.664406 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: 2.06
• LOG S: -3.46
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4