1-(3-phenylpropyl)-4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,4-diazepane

• ChemBase编号: 518528
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c12c(cnn1cccn2)CN1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCCN1CCCN(CC1)Cc1cnn2c1nccc2
• InChI: InChI=1S/C21H27N5/c1-2-7-19(8-3-1)9-4-11-24-12-6-13-25(16-15-24)18-20-17-23-26-14-5-10-22-21(20)26/h1-3,5,7-8,10,14,17H,4,6,9,11-13,15-16,18H2
• InChIKey: UNGXDHGHBYRUHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-phenylpropyl)-4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,4-diazepane
• IUPAC传统名: 1-(3-phenylpropyl)-4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,4-diazepane
• 别名: 3-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methyl}pyrazolo[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): -0.47969747
• LogD (pH = 7.4): 0.8775356
• Log P: 2.9591517
• 摩尔折射率: 117.2004 cm^3
• 极化性: 40.823338 Å^3
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.68
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 6