2-{4-[methyl(2-phenylethyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N-(propan-2-yl)propanamide

• ChemBase编号: 485815
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(ncc(cc1=O)N(CCc1ccccc1)C)C(C(=O)NC(C)C)C
• Canonical SMILES: CC(NC(=O)C(n1ncc(cc1=O)N(CCc1ccccc1)C)C)C
• InChI: InChI=1S/C19H26N4O2/c1-14(2)21-19(25)15(3)23-18(24)12-17(13-20-23)22(4)11-10-16-8-6-5-7-9-16/h5-9,12-15H,10-11H2,1-4H3,(H,21,25)
• InChIKey: KLHQNVOGWAQMPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[methyl(2-phenylethyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N-(propan-2-yl)propanamide
• IUPAC传统名: N-isopropyl-2-{4-[methyl(2-phenylethyl)amino]-6-oxopyridazin-1-yl}propanamide
• 别名: N-isopropyl-2-[4-[methyl(2-phenylethyl)amino]-6-oxo-1(6H)-pyridazinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.371415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8523244
• LogD (pH = 7.4): 1.8523247
• Log P: 1.8523247
• 摩尔折射率: 100.3842 cm^3
• 极化性: 37.50229 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.35
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7