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

• ChemBase编号: 554653
• 分子式: C21H18N8O
• 平均质量: 398.42062
• 单一同位素质量: 398.16035724
• SMILES: n12nc(n3ncc(c3)c3nc4c(c(C(=O)N(C)C)c3)cccc4)ccc1nnc2C
• Canonical SMILES: CN(C(=O)c1cc(nc2c1cccc2)c1cnn(c1)c1ccc2n(n1)c(C)nn2)C
• InChI: InChI=1S/C21H18N8O/c1-13-24-25-19-8-9-20(26-29(13)19)28-12-14(11-22-28)18-10-16(21(30)27(2)3)15-6-4-5-7-17(15)23-18/h4-12H,1-3H3
• InChIKey: PXEQTZKVTKHOLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N,N-dimethyl-2-(1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}pyrazol-4-yl)quinoline-4-carboxamide
• 别名: N,N-dimethyl-2-[1-(3-methyl[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): 1.9842798
• LogD (pH = 7.4): 1.9845806
• Log P: 1.9845845
• 摩尔折射率: 124.663 cm^3
• 极化性: 43.776592 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: 1.57
• LOG S: -4.56
• 极化表面积: 94.1 Å^2
• 可自由旋转的化学键: 3