2-[2-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,3-dihydro-1H-indazol-3-one

• ChemBase编号: 446866
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N1CCN(C(=O)C2CCC2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C1CCC1)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C19H24N4O3/c24-17(13-23-19(26)15-7-1-2-8-16(15)20-23)21-9-4-10-22(12-11-21)18(25)14-5-3-6-14/h1-2,7-8,14,20H,3-6,9-13H2
• InChIKey: GEAVMGIEEXXALB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,3-dihydro-1H-indazol-3-one
• IUPAC传统名: 2-[2-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-2-oxoethyl]-1H-indazol-3-one
• 别名: 2-{2-[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,2-dihydro-3H-indazol-3-one

理论计算性质

JChem

• Acid pKa: 10.049444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3031161
• LogD (pH = 7.4): 1.302296
• Log P: 1.3032508
• 摩尔折射率: 98.5428 cm^3
• 极化性: 36.667694 Å^3
• 极化表面积: 72.96 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: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.75
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 3