6-{4-[2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 508000
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N1CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C19H18N6O2/c20-11-14-5-6-17(21-12-14)23-7-9-24(10-8-23)18(26)13-25-19(27)15-3-1-2-4-16(15)22-25/h1-6,12,22H,7-10,13H2
• InChIKey: ZAEKKSKDSKMMFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{4-[2-(3-oxo-1H-indazol-2-yl)acetyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 6-{4-[(3-oxo-1,3-dihydro-2H-indazol-2-yl)acetyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 10.049444
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9154594
• LogD (pH = 7.4): 1.915073
• Log P: 1.9160334
• 摩尔折射率: 101.7827 cm^3
• 极化性: 36.80123 Å^3
• 极化表面积: 92.57 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: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.97
• 极化表面积: 98.02 Å^2
• 可自由旋转的化学键: 3