2-[4-(1H-indazole-3-carbonyl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 470089
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C21H25N5O2/c1-15-5-4-6-16(22-15)13-25-10-11-26(14-17(25)9-12-27)21(28)20-18-7-2-3-8-19(18)23-24-20/h2-8,17,27H,9-14H2,1H3,(H,23,24)
• InChIKey: LMCIOCBVEJTTIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1H-indazole-3-carbonyl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(1H-indazole-3-carbonyl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{4-(1H-indazol-3-ylcarbonyl)-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 10.19584
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47844347
• LogD (pH = 7.4): 0.9642473
• Log P: 0.9765376
• 摩尔折射率: 107.9759 cm^3
• 极化性: 42.251545 Å^3
• 极化表面积: 85.35 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: -0.26
• LOG S: -1.75
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 5