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

• ChemBase编号: 826467
• 分子式: C16H19N7O2S
• 平均质量: 373.43276
• 单一同位素质量: 373.13209388
• SMILES: c1(nnn(c1)CCC1CN(c2cc(=O)n(nc2)C)CCO1)c1nccs1
• Canonical SMILES: Cn1ncc(cc1=O)N1CCOC(C1)CCn1nnc(c1)c1nccs1
• InChI: InChI=1S/C16H19N7O2S/c1-21-15(24)8-12(9-18-21)22-5-6-25-13(10-22)2-4-23-11-14(19-20-23)16-17-3-7-26-16/h3,7-9,11,13H,2,4-6,10H2,1H3
• InChIKey: MBEMDTZBSVDLFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.42164424
• LogD (pH = 7.4): 0.42167088
• Log P: 0.4216712
• 摩尔折射率: 119.4493 cm^3
• 极化性: 36.672794 Å^3
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.45
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 5