2-[4-(5-methyl-1H-indazole-3-carbonyl)-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 333420
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)C(=O)c1n[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C21H26N4O3/c1-14-3-6-19-18(11-14)20(23-22-19)21(27)25-9-8-24(16(12-25)7-10-26)13-17-5-4-15(2)28-17/h3-6,11,16,26H,7-10,12-13H2,1-2H3,(H,22,23)
• InChIKey: GHEDJANCQSOBCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methyl-1H-indazole-3-carbonyl)-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(5-methyl-1H-indazole-3-carbonyl)-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-[(5-methyl-2-furyl)methyl]-4-[(5-methyl-1H-indazol-3-yl)carbonyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 10.386561
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6121041
• LogD (pH = 7.4): 1.6886402
• Log P: 1.7545973
• 摩尔折射率: 108.6453 cm^3
• 极化性: 41.776558 Å^3
• 极化表面积: 85.6 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: 5
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.72
• 极化表面积: 85.6 Å^2
• 可自由旋转的化学键: 5