3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-5-methyl-1H-indazole

• ChemBase编号: 849652
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C19H20N4O3/c1-13-5-6-15-14(12-13)17(21-20-15)19(25)23-8-3-7-22(9-10-23)18(24)16-4-2-11-26-16/h2,4-6,11-12H,3,7-10H2,1H3,(H,20,21)
• InChIKey: QRWSJOJPMVYHIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-5-methyl-1H-indazole
• IUPAC传统名: 3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-5-methyl-1H-indazole
• 别名: 3-{[4-(2-furoyl)-1,4-diazepan-1-yl]carbonyl}-5-methyl-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.388076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5419607
• LogD (pH = 7.4): 1.5415313
• Log P: 1.5419666
• 摩尔折射率: 97.8622 cm^3
• 极化性: 37.03599 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.69
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 2