5-{4-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 516140
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H22FN5O/c1-22-17(10-14-9-15(20)3-4-18(14)22)13-24-5-7-25(8-6-24)16-11-19(26)23(2)21-12-16/h3-4,9-12H,5-8,13H2,1-2H3
• InChIKey: QHHPOSVLHZXRQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[(5-fluoro-1-methylindol-2-yl)methyl]piperazin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-{4-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]piperazin-1-yl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.55866235
• LogD (pH = 7.4): 1.1264931
• Log P: 1.5590602
• 摩尔折射率: 101.2916 cm^3
• 极化性: 38.253128 Å^3
• 极化表面积: 44.08 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: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.14
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 3