1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea

• ChemBase编号: 435414
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: n12c(=O)c(cnc1scc2)NC(=O)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: O=C(Nc1cnc2n(c1=O)ccs2)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C16H18N6O2S/c23-14-13(9-18-16-22(14)6-7-25-16)19-15(24)17-8-12-10-4-2-1-3-5-11(10)20-21-12/h6-7,9H,1-5,8H2,(H,20,21)(H2,17,19,24)
• InChIKey: FFXSYPIKVAHPHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea
• IUPAC传统名: 1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-{5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N'-(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 12.34921
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4831183
• LogD (pH = 7.4): 1.4832255
• Log P: 1.4832312
• 摩尔折射率: 96.3499 cm^3
• 极化性: 35.68535 Å^3
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.09
• LOG S: -3.2
• 极化表面积: 104.18 Å^2
• 可自由旋转的化学键: 3