N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-methylacetamide

• ChemBase编号: 354944
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n12c(nc(n2)CC(=O)N(Cc2n[nH]c3c2CCCCC3)C)nc(cc1O)C
• Canonical SMILES: Cc1cc(O)n2c(n1)nc(n2)CC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C18H23N7O2/c1-11-8-17(27)25-18(19-11)20-15(23-25)9-16(26)24(2)10-14-12-6-4-3-5-7-13(12)21-22-14/h8,27H,3-7,9-10H2,1-2H3,(H,21,22)
• InChIKey: UPZDGBZOJMVPNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.147061
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0206213
• LogD (pH = 7.4): 1.9523737
• Log P: 2.0216832
• 摩尔折射率: 111.9072 cm^3
• 极化性: 37.250008 Å^3
• 极化表面积: 112.3 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: 6
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.42
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 4