4-[(2-fluorophenyl)methyl]-1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 535502
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: c1([nH]nc2c1CCCC2)C(=O)N1CCC(=O)N(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1F)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C20H23FN4O2/c21-16-7-3-1-5-14(16)13-25-12-11-24(10-9-18(25)26)20(27)19-15-6-2-4-8-17(15)22-23-19/h1,3,5,7H,2,4,6,8-13H2,(H,22,23)
• InChIKey: QWHPGTWNPNFBIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(2-fluorobenzyl)-1-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 11.32918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8725468
• LogD (pH = 7.4): 1.872598
• Log P: 1.8726492
• 摩尔折射率: 100.8127 cm^3
• 极化性: 37.290962 Å^3
• 极化表面积: 69.3 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: 2.33
• LOG S: -3.77
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3