3-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}-1H-indazole

• ChemBase编号: 756543
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(n[nH]c2c1cccc2)CN1CCN(c2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)Cc1n[nH]c2c1cccc2
• InChI: InChI=1S/C18H21N5/c1-14-5-4-8-19-18(14)23-11-9-22(10-12-23)13-17-15-6-2-3-7-16(15)20-21-17/h2-8H,9-13H2,1H3,(H,20,21)
• InChIKey: KLDLEPKAQVZORV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}-1H-indazole
• IUPAC传统名: 3-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}-1H-indazole
• 别名: 3-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]methyl}-1H-indazole

理论计算性质

JChem

• Acid pKa: 11.618832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2325212
• LogD (pH = 7.4): 2.8282325
• Log P: 2.9476225
• 摩尔折射率: 93.84 cm^3
• 极化性: 36.280926 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.85
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3