3-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-6-methoxy-1H-indazole

• ChemBase编号: 501533
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(n[nH]c2c1ccc(c2)OC)CN1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1n[nH]c2c1ccc(c2)OC
• InChI: InChI=1S/C18H28N4O/c1-5-14-11-21(8-9-22(14)13(2)3)12-18-16-7-6-15(23-4)10-17(16)19-20-18/h6-7,10,13-14H,5,8-9,11-12H2,1-4H3,(H,19,20)
• InChIKey: SYRYJXSPMOEYHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-6-methoxy-1H-indazole
• IUPAC传统名: 3-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]-6-methoxy-1H-indazole
• 别名: 3-[(3-ethyl-4-isopropyl-1-piperazinyl)methyl]-6-methoxy-1H-indazole

理论计算性质

JChem

• Acid pKa: 12.373848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5494613
• LogD (pH = 7.4): 0.96723366
• Log P: 2.721105
• 摩尔折射率: 94.7171 cm^3
• 极化性: 37.928997 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: 2.34
• LOG S: -2.5
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5