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

• ChemBase编号: 336649
• 分子式: C16H16N6OS
• 平均质量: 340.40284
• 单一同位素质量: 340.11063016
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C16H16N6OS/c23-15(13-11-3-1-4-12(11)21-22-13)19-8-5-10-9-24-16(20-10)14-17-6-2-7-18-14/h2,6-7,9H,1,3-5,8H2,(H,19,23)(H,21,22)
• InChIKey: FRDXWSMPCJLIMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.047401
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.838973
• LogD (pH = 7.4): 1.8389763
• Log P: 1.8389773
• 摩尔折射率: 112.3002 cm^3
• 极化性: 33.581055 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.02
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5