N,N,8-trimethyl-2-(1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 448663
• 分子式: C21H18N8O
• 平均质量: 398.42062
• 单一同位素质量: 398.16035724
• SMILES: n12nc(n3ncc(c4nc5c(c(C(=O)N(C)C)c4)cccc5C)c3)ccc1nnc2
• Canonical SMILES: CN(C(=O)c1cc(nc2c1cccc2C)c1cnn(c1)c1ccc2n(n1)cnn2)C
• InChI: InChI=1S/C21H18N8O/c1-13-5-4-6-15-16(21(30)27(2)3)9-17(24-20(13)15)14-10-23-28(11-14)19-8-7-18-25-22-12-29(18)26-19/h4-12H,1-3H3
• InChIKey: KMCPHKURZGXGAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,8-trimethyl-2-(1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N,N,8-trimethyl-2-(1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}pyrazol-4-yl)quinoline-4-carboxamide
• 别名: N,N,8-trimethyl-2-(1-[1,2,4]triazolo[4,3-b]pyridazin-6-yl-1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3748379
• LogD (pH = 7.4): 2.37494
• Log P: 2.374941
• 摩尔折射率: 125.2635 cm^3
• 极化性: 43.778343 Å^3
• 极化表面积: 94.1 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: 6
• 质子供体: 0
• Log P: 1.8
• LOG S: -4.75
• 极化表面积: 94.1 Å^2
• 可自由旋转的化学键: 3