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

• ChemBase编号: 770555
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: c12c(cnn1cccn2)CN1CC(CN(C(=O)c2n[nH]cc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1n[nH]cc1)Cc1cnn2c1nccc2
• InChI: InChI=1S/C16H19N7O2/c24-13-10-21(9-12-8-19-23-5-1-3-17-15(12)23)6-7-22(11-13)16(25)14-2-4-18-20-14/h1-5,8,13,24H,6-7,9-11H2,(H,18,20)
• InChIKey: WACXPDOAPXBWJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.305038
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4539359
• LogD (pH = 7.4): -0.4692863
• Log P: -0.41774288
• 摩尔折射率: 102.586 cm^3
• 极化性: 34.15927 Å^3
• 极化表面积: 102.65 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: 6
• 质子供体: 2
• Log P: -2.72
• LOG S: -0.68
• 极化表面积: 102.65 Å^2
• 可自由旋转的化学键: 3