4-chloro-2-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazine-1-carbonyl)phenol

• ChemBase编号: 826014
• 分子式: C17H16ClN5O2
• 平均质量: 357.79424
• 单一同位素质量: 357.09925246
• SMILES: n1n2c(ncc2)ccc1N1CCN(C(=O)c2c(ccc(c2)Cl)O)CC1
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCN(CC1)c1ccc2n(n1)ccn2)O
• InChI: InChI=1S/C17H16ClN5O2/c18-12-1-2-14(24)13(11-12)17(25)22-9-7-21(8-10-22)16-4-3-15-19-5-6-23(15)20-16/h1-6,11,24H,7-10H2
• InChIKey: ZZBKVNCSINUFGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazine-1-carbonyl)phenol
• IUPAC传统名: 4-chloro-2-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazine-1-carbonyl)phenol
• 别名: 4-chloro-2-[(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)carbonyl]phenol

理论计算性质

JChem

• Acid pKa: 7.645822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1915054
• LogD (pH = 7.4): 3.0400486
• Log P: 3.2341418
• 摩尔折射率: 106.2932 cm^3
• 极化性: 35.125416 Å^3
• 极化表面积: 73.97 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: 1
• Log P: 0.88
• LOG S: -1.98
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 2