3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 773678
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C19H24N4O3/c1-21-15-7-3-2-6-14(15)17(20-21)19(25)23-10-5-9-22(11-12-23)18(24)16-8-4-13-26-16/h4,8,13H,2-3,5-7,9-12H2,1H3
• InChIKey: QPEXQLFCDMJICR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-methyl-4,5,6,7-tetrahydroindazole
• 别名: 3-{[4-(2-furoyl)-1,4-diazepan-1-yl]carbonyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3496883
• LogD (pH = 7.4): 1.3496912
• Log P: 1.3496913
• 摩尔折射率: 109.223 cm^3
• 极化性: 36.063885 Å^3
• 极化表面积: 71.58 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: 0
• Log P: 0.23
• LOG S: -3.31
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 2