2-methyl-6-[3-(propan-2-yl)-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 721189
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1(c(nc(n1)C(C)C)C1=NN(C(=O)CC1)C)c1c2ncccc2ccc1
• Canonical SMILES: O=C1CCC(=NN1C)c1nc(nn1c1cccc2c1nccc2)C(C)C
• InChI: InChI=1S/C19H20N6O/c1-12(2)18-21-19(14-9-10-16(26)24(3)22-14)25(23-18)15-8-4-6-13-7-5-11-20-17(13)15/h4-8,11-12H,9-10H2,1-3H3
• InChIKey: ZBBQZGBXFPJQRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[3-(propan-2-yl)-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[5-isopropyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]-2-methyl-4,5-dihydropyridazin-3-one
• 别名: 6-(3-isopropyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)-2-methyl-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9324114
• LogD (pH = 7.4): 2.9345996
• Log P: 2.9346275
• 摩尔折射率: 99.2902 cm^3
• 极化性: 38.99929 Å^3
• 极化表面积: 76.27 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: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.13
• 极化表面积: 76.27 Å^2
• 可自由旋转的化学键: 3