1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine

• ChemBase编号: 464186
• 分子式: C18H19F2N5O
• 平均质量: 359.3731664
• 单一同位素质量: 359.15576669
• SMILES: n1n2c(ncc2)ccc1N1CCN(Cc2c(c(ccc2OC)F)F)CC1
• Canonical SMILES: COc1ccc(c(c1CN1CCN(CC1)c1ccc2n(n1)ccn2)F)F
• InChI: InChI=1S/C18H19F2N5O/c1-26-15-3-2-14(19)18(20)13(15)12-23-8-10-24(11-9-23)17-5-4-16-21-6-7-25(16)22-17/h2-7H,8-12H2,1H3
• InChIKey: QCDFLORAAUZBEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine
• IUPAC传统名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine
• 别名: 6-[4-(2,3-difluoro-6-methoxybenzyl)piperazin-1-yl]imidazo[1,2-b]pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5966039
• LogD (pH = 7.4): 3.0452826
• Log P: 3.0547993
• 摩尔折射率: 106.0744 cm^3
• 极化性: 35.031868 Å^3
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.05
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 4