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

• ChemBase编号: 393084
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: N1(C(=O)c2c[nH]nc2)CC(CN(Cc2ccc(C(=O)N)cc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1c[nH]nc1)Cc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C17H21N5O3/c18-16(24)13-3-1-12(2-4-13)9-21-5-6-22(11-15(23)10-21)17(25)14-7-19-20-8-14/h1-4,7-8,15,23H,5-6,9-11H2,(H2,18,24)(H,19,20)
• InChIKey: SBAYUHCBWHAHGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[6-hydroxy-4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]methyl}benzamide
• IUPAC传统名: 4-{[6-hydroxy-4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]methyl}benzamide
• 别名: 4-{[6-hydroxy-4-(1H-pyrazol-4-ylcarbonyl)-1,4-diazepan-1-yl]methyl}benzamide

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): -2.2177188
• LogD (pH = 7.4): -0.80327594
• Log P: -0.6326797
• 摩尔折射率: 94.3208 cm^3
• 极化性: 34.912933 Å^3
• 极化表面积: 115.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.96691
• 质子受体: 5

Provided by Chembridge

• 质子供体: 3
• Log P: -1.67
• LOG S: -1.59
• 极化表面积: 115.55 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5