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

• ChemBase编号: 653420
• 分子式: C17H19N5OS2
• 平均质量: 373.49566
• 单一同位素质量: 373.10310225
• SMILES: c1(NC(=O)N(Cc2nc(sc2)c2sccc2)C)c2c(nn1C)CCC2
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)Nc1n(C)nc2c1CCC2
• InChI: InChI=1S/C17H19N5OS2/c1-21(9-11-10-25-16(18-11)14-7-4-8-24-14)17(23)19-15-12-5-3-6-13(12)20-22(15)2/h4,7-8,10H,3,5-6,9H2,1-2H3,(H,19,23)
• InChIKey: UAPBTAZERLEBAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.722236
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.98979
• LogD (pH = 7.4): 2.9901664
• Log P: 2.9901714
• 摩尔折射率: 121.2955 cm^3
• 极化性: 37.756893 Å^3
• 极化表面积: 63.05 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: 3.1
• LOG S: -4.57
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4