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

• ChemBase编号: 853757
• 分子式: C15H14N6OS
• 平均质量: 326.37626
• 单一同位素质量: 326.0949801
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C15H14N6OS/c22-14(12-10-3-1-4-11(10)20-21-12)18-7-9-8-23-15(19-9)13-16-5-2-6-17-13/h2,5-6,8H,1,3-4,7H2,(H,18,22)(H,20,21)
• InChIKey: QVKKNXSOVJWNID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.004907
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6481928
• LogD (pH = 7.4): 1.6481959
• Log P: 1.6481969
• 摩尔折射率: 107.6008 cm^3
• 极化性: 31.750986 Å^3
• 极化表面积: 96.45 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: 0.48
• LOG S: -1.99
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4