4-{2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 637990
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=c1[nH][nH]c(=O)c(c1)CC(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4O3/c25-18-12-16(20(27)22-21-18)13-19(26)24-9-7-23(8-10-24)17-6-5-14-3-1-2-4-15(14)11-17/h1-4,12,17H,5-11,13H2,(H,21,25)(H,22,27)
• InChIKey: CJLXXBZIQNXWGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 4-{2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}-1,2-dihydropyridazine-3,6-dione
• 别名: 4-{2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.21923
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.965585
• LogD (pH = 7.4): -0.22699986
• Log P: 0.35080445
• 摩尔折射率: 101.889 cm^3
• 极化性: 38.69927 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.34
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3