5-{4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-hydroxy-1,4-diazepane-1-carbonyl}-1H-pyrrole-3-carbonitrile

• ChemBase编号: 697105
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(c([nH]nc1C)C)CN1CC(CN(C(=O)c2[nH]cc(c2)C#N)CC1)O
• Canonical SMILES: N#Cc1c[nH]c(c1)C(=O)N1CCN(CC(C1)O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H22N6O2/c1-11-15(12(2)21-20-11)10-22-3-4-23(9-14(24)8-22)17(25)16-5-13(6-18)7-19-16/h5,7,14,19,24H,3-4,8-10H2,1-2H3,(H,20,21)
• InChIKey: QJRFIDFLDFNQKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-hydroxy-1,4-diazepane-1-carbonyl}-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-{4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-hydroxy-1,4-diazepane-1-carbonyl}-1H-pyrrole-3-carbonitrile
• 别名: 5-({4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}carbonyl)-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 11.149513
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9191076
• LogD (pH = 7.4): -0.4787657
• Log P: -0.2964071
• 摩尔折射率: 95.3415 cm^3
• 极化性: 35.137558 Å^3
• 极化表面积: 112.04 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: 5
• 质子供体: 3
• Log P: -0.91
• LOG S: -2.5
• 极化表面积: 112.04 Å^2
• 可自由旋转的化学键: 3