3-({4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)-5-methoxy-1H-indazole

• ChemBase编号: 517984
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H25FN4O/c1-27-17-7-8-20-18(13-17)21(24-23-20)15-26-10-4-9-25(11-12-26)14-16-5-2-3-6-19(16)22/h2-3,5-8,13H,4,9-12,14-15H2,1H3,(H,23,24)
• InChIKey: KFCCEMLAGUXLOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)-5-methoxy-1H-indazole
• IUPAC传统名: 3-({4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)-5-methoxy-1H-indazole
• 别名: 3-{[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]methyl}-5-methoxy-1H-indazole

理论计算性质

JChem

• Acid pKa: 12.078413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25202873
• LogD (pH = 7.4): 2.0403397
• Log P: 2.9357595
• 摩尔折射率: 106.3013 cm^3
• 极化性: 41.614624 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.2
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5