2-{3-[3-(6-methylpyridazin-3-yl)phenyl]-1H-pyrazol-1-yl}-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 519352
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1n(CC(=O)N2CCCCC2)ccc1c1cc(c2nnc(cc2)C)ccc1
• Canonical SMILES: O=C(N1CCCCC1)Cn1ccc(n1)c1cccc(c1)c1ccc(nn1)C
• InChI: InChI=1S/C21H23N5O/c1-16-8-9-19(23-22-16)17-6-5-7-18(14-17)20-10-13-26(24-20)15-21(27)25-11-3-2-4-12-25/h5-10,13-14H,2-4,11-12,15H2,1H3
• InChIKey: QLZMLHXZYDOOLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(6-methylpyridazin-3-yl)phenyl]-1H-pyrazol-1-yl}-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{3-[3-(6-methylpyridazin-3-yl)phenyl]pyrazol-1-yl}-1-(piperidin-1-yl)ethanone
• 别名: 3-methyl-6-(3-{1-[2-oxo-2-(1-piperidinyl)ethyl]-1H-pyrazol-3-yl}phenyl)pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.368351
• LogD (pH = 7.4): 2.3699238
• Log P: 2.369944
• 摩尔折射率: 116.6299 cm^3
• 极化性: 42.42682 Å^3
• 极化表面积: 63.91 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: 2.53
• LOG S: -4.0
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4