2-(1-methyl-1H-pyrazol-4-yl)-4-[4-(pyridin-2-yl)piperazine-1-carbonyl]quinoline

• ChemBase编号: 835684
• 分子式: C23H22N6O
• 平均质量: 398.46038
• 单一同位素质量: 398.18550935
• SMILES: c1(C(=O)N2CCN(c3ncccc3)CC2)cc(c2cn(nc2)C)nc2c1cccc2
• Canonical SMILES: Cn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C23H22N6O/c1-27-16-17(15-25-27)21-14-19(18-6-2-3-7-20(18)26-21)23(30)29-12-10-28(11-13-29)22-8-4-5-9-24-22/h2-9,14-16H,10-13H2,1H3
• InChIKey: YYBFEAWPPKKWSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrazol-4-yl)-4-[4-(pyridin-2-yl)piperazine-1-carbonyl]quinoline
• IUPAC传统名: 2-(1-methylpyrazol-4-yl)-4-[4-(pyridin-2-yl)piperazine-1-carbonyl]quinoline
• 别名: 2-(1-methyl-1H-pyrazol-4-yl)-4-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1377468
• LogD (pH = 7.4): 2.9629169
• Log P: 3.0048535
• 摩尔折射率: 127.2239 cm^3
• 极化性: 45.807594 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 1.68
• LOG S: -3.54
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3