1-propyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,4-diazepan-6-ol

• ChemBase编号: 569147
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CC(CN(CC1)CCC)O
• Canonical SMILES: CCCN1CCN(CC(C1)O)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H26N4O2/c1-2-7-19-8-9-20(11-12(21)10-19)16(22)15-13-5-3-4-6-14(13)17-18-15/h12,21H,2-11H2,1H3,(H,17,18)
• InChIKey: KAYANJLIPWUJIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-propyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-propyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,4-diazepan-6-ol
• 别名: 1-propyl-4-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.83746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0303634
• LogD (pH = 7.4): 0.7065882
• Log P: 1.2737354
• 摩尔折射率: 87.0441 cm^3
• 极化性: 32.62859 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: 0.4
• LOG S: -1.78
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3