1-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)-3-(3-methoxyphenyl)propan-1-one

• ChemBase编号: 496926
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1n2c(ncc2)ccc1N1CCN(C(=O)CCc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCN(CC1)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C20H23N5O2/c1-27-17-4-2-3-16(15-17)5-8-20(26)24-13-11-23(12-14-24)19-7-6-18-21-9-10-25(18)22-19/h2-4,6-7,9-10,15H,5,8,11-14H2,1H3
• InChIKey: CAKIYUWWEHPKRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)-3-(3-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)-3-(3-methoxyphenyl)propan-1-one
• 别名: 6-{4-[3-(3-methoxyphenyl)propanoyl]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): 2.511161
• LogD (pH = 7.4): 2.5501995
• Log P: 2.5507252
• 摩尔折射率: 114.6231 cm^3
• 极化性: 39.012074 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.85
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5