5-[methyl(2-phenylethyl)amino]-2-[2-(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)-2-oxoethyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 824996
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(c(=O)cc(cn1)N(CCc1ccccc1)C)CC(=O)N1CC=C(CC1)C
• Canonical SMILES: CC1=CCN(CC1)C(=O)Cn1ncc(cc1=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C21H26N4O2/c1-17-8-12-24(13-9-17)21(27)16-25-20(26)14-19(15-22-25)23(2)11-10-18-6-4-3-5-7-18/h3-8,14-15H,9-13,16H2,1-2H3
• InChIKey: JYNWLMAQIQHEGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[methyl(2-phenylethyl)amino]-2-[2-(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)-2-oxoethyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[methyl(2-phenylethyl)amino]-2-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyridazin-3-one
• 别名: 2-[2-(4-methyl-3,6-dihydropyridin-1(2H)-yl)-2-oxoethyl]-5-[methyl(2-phenylethyl)amino]pyridazin-3(2H)-one

理论计算性质

JChem

• LogD (pH = 7.4): 1.6215668
• Log P: 1.6215668
• 摩尔折射率: 109.0062 cm^3
• 极化性: 40.214417 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.572998
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6215664

Provided by Chembridge

• Log P: 2.89
• LOG S: -4.34
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0