6-methyl-4-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]-2-(1H-pyrazol-4-yl)quinoline

• ChemBase编号: 511688
• 分子式: C23H24N6O
• 平均质量: 400.47626
• 单一同位素质量: 400.20115942
• SMILES: c1(C(=O)N2CCC(Cn3nccc3)CC2)c2c(nc(c3c[nH]nc3)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1c[nH]nc1)C(=O)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C23H24N6O/c1-16-3-4-21-19(11-16)20(12-22(27-21)18-13-24-25-14-18)23(30)28-9-5-17(6-10-28)15-29-8-2-7-26-29/h2-4,7-8,11-14,17H,5-6,9-10,15H2,1H3,(H,24,25)
• InChIKey: VAZDVKBHFIAMOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]-2-(1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 6-methyl-4-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-2-(1H-pyrazol-4-yl)quinoline
• 别名: 6-methyl-2-(1H-pyrazol-4-yl)-4-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]carbonyl}quinoline

理论计算性质

Provided by Chembridge

• LOG S: -4.26
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.51

JChem

• 摩尔折射率: 127.5863 cm^3
• 极化性: 45.97225 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.355569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9776845
• LogD (pH = 7.4): 2.9779096
• Log P: 2.9779172