1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol

• ChemBase编号: 634118
• 分子式: C15H20N8O
• 平均质量: 328.3723
• 单一同位素质量: 328.1760073
• SMILES: c12c(cnn1cccn2)CN1CC(CN(Cc2nn[nH]c2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)Cc1c[nH]nn1)Cc1cnn2c1nccc2
• InChI: InChI=1S/C15H20N8O/c24-14-10-21(4-5-22(11-14)9-13-7-17-20-19-13)8-12-6-18-23-3-1-2-16-15(12)23/h1-3,6-7,14,24H,4-5,8-11H2,(H,17,19,20)
• InChIKey: IQOAEDBGKHPVLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol
• 别名: 1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 8.842966
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.5323973
• LogD (pH = 7.4): -0.8777988
• Log P: -0.6612745
• 摩尔折射率: 100.4637 cm^3
• 极化性: 33.774284 Å^3
• 极化表面积: 98.47 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: 7
• 质子供体: 2
• Log P: -1.49
• LOG S: -0.62
• 极化表面积: 98.47 Å^2
• 可自由旋转的化学键: 4