5-(2-{2-[4-(3-hydroxyphenyl)-1H-1,2,3-triazol-1-yl]ethyl}morpholin-4-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 327715
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1c(N2CC(OCC2)CCn2nnc(c2)c2cc(O)ccc2)cnn(c1=O)C
• Canonical SMILES: Oc1cccc(c1)c1nnn(c1)CCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H22N6O3/c1-23-19(27)10-15(11-20-23)24-7-8-28-17(12-24)5-6-25-13-18(21-22-25)14-3-2-4-16(26)9-14/h2-4,9-11,13,17,26H,5-8,12H2,1H3
• InChIKey: WCNXUUOJFPMQAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{2-[4-(3-hydroxyphenyl)-1H-1,2,3-triazol-1-yl]ethyl}morpholin-4-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(2-{2-[4-(3-hydroxyphenyl)-1,2,3-triazol-1-yl]ethyl}morpholin-4-yl)-2-methylpyridazin-3-one
• 别名: 5-(2-{2-[4-(3-hydroxyphenyl)-1H-1,2,3-triazol-1-yl]ethyl}morpholin-4-yl)-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• LogD (pH = 5.5): 1.0817249
• LogD (pH = 7.4): 1.0784918
• Log P: 1.0817683
• 摩尔折射率: 116.2564 cm^3
• 极化性: 40.075108 Å^3
• 极化表面积: 96.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.518006
• 质子受体: 7
• 质子供体: 1

Provided by Chembridge

• Log P: 0.61
• LOG S: -1.93
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1