5-(4-{2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 440829
• 分子式: C18H20ClN5O2
• 平均质量: 373.8367
• 单一同位素质量: 373.13055259
• SMILES: c1(C(=O)N2CCN(c3cc(=O)n(nc3)C)CC2)c(nc2c(c1)CCC2)Cl
• Canonical SMILES: O=C(c1cc2CCCc2nc1Cl)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H20ClN5O2/c1-22-16(25)10-13(11-20-22)23-5-7-24(8-6-23)18(26)14-9-12-3-2-4-15(12)21-17(14)19/h9-11H,2-8H2,1H3
• InChIKey: JGHHEPPPOFSSHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperazin-1-yl)-2-methylpyridazin-3-one
• 别名: 5-{4-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-1-piperazinyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0186555
• LogD (pH = 7.4): 1.0186656
• Log P: 1.0186657
• 摩尔折射率: 101.7102 cm^3
• 极化性: 36.877525 Å^3
• 极化表面积: 69.11 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: 0.27
• LOG S: -3.47
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2