2-(1H-pyrazol-1-ylmethyl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-oxazepane

• ChemBase编号: 565148
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(Cn2nccc2)OCCC1)C
• Canonical SMILES: Cc1cc(N2CCCOC(C2)Cn2cccn2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H24N6O/c1-13-10-17(24-18(20-13)14(2)15(3)21-24)22-7-5-9-25-16(11-22)12-23-8-4-6-19-23/h4,6,8,10,16H,5,7,9,11-12H2,1-3H3
• InChIKey: JFPPKEKLVOLLHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-ylmethyl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-oxazepane
• IUPAC传统名: 2-(pyrazol-1-ylmethyl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-oxazepane
• 别名: 2,3,5-trimethyl-7-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7568269
• LogD (pH = 7.4): 1.7572708
• Log P: 1.7572765
• 摩尔折射率: 118.2822 cm^3
• 极化性: 36.155304 Å^3
• 极化表面积: 60.48 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: 0
• Log P: 1.69
• LOG S: -3.13
• 极化表面积: 60.48 Å^2
• 可自由旋转的化学键: 3