3-{[6-hydroxy-4-(1-methyl-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]methyl}benzonitrile

• ChemBase编号: 765231
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(C(=O)N2CC(CN(Cc3cc(C#N)ccc3)CC2)O)n(ncc1)C
• Canonical SMILES: N#Cc1cccc(c1)CN1CCN(CC(C1)O)C(=O)c1ccnn1C
• InChI: InChI=1S/C18H21N5O2/c1-21-17(5-6-20-21)18(25)23-8-7-22(12-16(24)13-23)11-15-4-2-3-14(9-15)10-19/h2-6,9,16,24H,7-8,11-13H2,1H3
• InChIKey: GTYMRYAIPGGUFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[6-hydroxy-4-(1-methyl-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[6-hydroxy-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methyl}benzonitrile
• 别名: 3-({6-hydroxy-4-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-1,4-diazepan-1-yl}methyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 14.495973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.93199456
• LogD (pH = 7.4): 0.3126399
• Log P: 0.41645336
• 摩尔折射率: 106.0575 cm^3
• 极化性: 35.64084 Å^3
• 极化表面积: 85.39 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: 1
• Log P: -1.52
• LOG S: -1.95
• 极化表面积: 85.39 Å^2
• 可自由旋转的化学键: 3