2-methyl-6-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 581629
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1=C(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)CCC(=O)N1C
• Canonical SMILES: CN1N=C(CCC1=O)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4O2/c1-22-19(25)9-8-18(21-22)20(26)24-12-10-23(11-13-24)17-7-6-15-4-2-3-5-16(15)14-17/h2-5,17H,6-14H2,1H3
• InChIKey: QYCIHWUEMAVMAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
• 别名: 2-methyl-6-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]carbonyl}-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36834142
• LogD (pH = 7.4): 1.334856
• Log P: 1.8058583
• 摩尔折射率: 100.6731 cm^3
• 极化性: 38.442814 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.32
• LOG S: -2.82
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 2