1-methyl-4-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepane

• ChemBase编号: 861536
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n12c(nc(cc1N1CCN(CCC1)C)c1ccccc1)cc(n2)C
• Canonical SMILES: CN1CCCN(CC1)c1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C19H23N5/c1-15-13-18-20-17(16-7-4-3-5-8-16)14-19(24(18)21-15)23-10-6-9-22(2)11-12-23/h3-5,7-8,13-14H,6,9-12H2,1-2H3
• InChIKey: YWGJECANYZFBMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepane
• IUPAC传统名: 1-methyl-4-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepane
• 别名: 2-methyl-7-(4-methyl-1,4-diazepan-1-yl)-5-phenylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10161818
• LogD (pH = 7.4): 1.6048704
• Log P: 2.9218326
• 摩尔折射率: 107.7267 cm^3
• 极化性: 38.122803 Å^3
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.09
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 2