2-{2-[(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)methyl]phenoxy}acetic acid

• ChemBase编号: 580475
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1n2c(ncc2)ccc1N1CCN(Cc2c(OCC(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCN(CC1)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C19H21N5O3/c25-19(26)14-27-16-4-2-1-3-15(16)13-22-9-11-23(12-10-22)18-6-5-17-20-7-8-24(17)21-18/h1-8H,9-14H2,(H,25,26)
• InChIKey: SMKDGIQOUNEXBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)methyl]phenoxy}acetic acid
• IUPAC传统名: 2-[(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)methyl]phenoxyacetic acid
• 别名: {2-[(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)methyl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5468228
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.4215086
• LogD (pH = 7.4): -0.7787596
• Log P: -0.42010292
• 摩尔折射率: 111.7262 cm^3
• 极化性: 38.01686 Å^3
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.52
• LOG S: -4.39
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 6