2-(2-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-oxoethyl)-2,3-dihydro-1H-indazol-3-one

• ChemBase编号: 516743
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C21H23FN4O2/c22-17-8-6-16(7-9-17)14-24-10-3-11-25(13-12-24)20(27)15-26-21(28)18-4-1-2-5-19(18)23-26/h1-2,4-9,23H,3,10-15H2
• InChIKey: ZRCIYWMHLOCKJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.05029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8826795
• LogD (pH = 7.4): 2.4465182
• Log P: 2.7191665
• 摩尔折射率: 107.1004 cm^3
• 极化性: 39.57382 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.97
• 极化表面积: 61.34 Å^2
• 可自由旋转的化学键: 4