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

• ChemBase编号: 423296
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H23FN4O/c1-26-17-5-6-19-18(12-17)20(23-22-19)14-25-9-7-24(8-10-25)13-15-3-2-4-16(21)11-15/h2-6,11-12H,7-10,13-14H2,1H3,(H,22,23)
• InChIKey: LKADDVXCNMTQKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.07835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9959089
• LogD (pH = 7.4): 2.5825436
• Log P: 2.8757997
• 摩尔折射率: 101.4359 cm^3
• 极化性: 39.77096 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: 2.02
• LOG S: -2.5
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5