5-(4-{3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carbonyl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 748834
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: C1(Nc2c(C3C1CC=C3)cccc2)C(=O)N1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(C1Nc2ccccc2C2C1CC=C2)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C22H25N5O2/c1-25-20(28)13-15(14-23-25)26-9-11-27(12-10-26)22(29)21-18-7-4-6-16(18)17-5-2-3-8-19(17)24-21/h2-6,8,13-14,16,18,21,24H,7,9-12H2,1H3
• InChIKey: KSHYMMLQNQWFNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carbonyl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carbonyl}piperazin-1-yl)-2-methylpyridazin-3-one
• 别名: 2-methyl-5-[4-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-ylcarbonyl)-1-piperazinyl]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.052605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7909644
• LogD (pH = 7.4): 0.7910191
• Log P: 0.7910198
• 摩尔折射率: 115.1573 cm^3
• 极化性: 41.82106 Å^3
• 极化表面积: 68.25 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: 3
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.5
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2