2-{[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 862018
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: N1=C(CCC(=O)N1CCNC(C(=O)Nc1nccs1)C)c1ccccc1
• Canonical SMILES: O=C(C(NCCN1N=C(CCC1=O)c1ccccc1)C)Nc1nccs1
• InChI: InChI=1S/C18H21N5O2S/c1-13(17(25)21-18-20-10-12-26-18)19-9-11-23-16(24)8-7-15(22-23)14-5-3-2-4-6-14/h2-6,10,12-13,19H,7-9,11H2,1H3,(H,20,21,25)
• InChIKey: WAAQQTZOAZEKNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 2-{[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)ethyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• 别名: 2-{[2-(6-oxo-3-phenyl-5,6-dihydropyridazin-1(4H)-yl)ethyl]amino}-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.585286
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35382935
• LogD (pH = 7.4): 1.2949637
• Log P: 1.6856788
• 摩尔折射率: 100.792 cm^3
• 极化性: 38.231636 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.22
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 7