N-methyl-3-({4-[methyl(2-phenylethyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 683686
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(nc(no1)Cn1c(=O)cc(cn1)N(CCc1ccccc1)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)Cn1ncc(cc1=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C18H20N6O3/c1-19-17(26)18-21-15(22-27-18)12-24-16(25)10-14(11-20-24)23(2)9-8-13-6-4-3-5-7-13/h3-7,10-11H,8-9,12H2,1-2H3,(H,19,26)
• InChIKey: DRRJSMKHNSGNIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-({4-[methyl(2-phenylethyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: N-methyl-3-({4-[methyl(2-phenylethyl)amino]-6-oxopyridazin-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide
• 别名: N-methyl-3-{[4-[methyl(2-phenylethyl)amino]-6-oxo-1(6H)-pyridazinyl]methyl}-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.608562
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2092897
• LogD (pH = 7.4): 1.2092662
• Log P: 1.2092907
• 摩尔折射率: 102.1111 cm^3
• 极化性: 36.555214 Å^3
• 极化表面积: 103.93 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: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.71
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 7