1-(6-{3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridin-3-yl)ethan-1-one

• ChemBase编号: 699414
• 分子式: C22H18N4O
• 平均质量: 354.40452
• 单一同位素质量: 354.14806122
• SMILES: n1n(ccc1c1cc(c2ncc(C(=O)C)cc2)ccc1)Cc1cnccc1
• Canonical SMILES: CC(=O)c1ccc(nc1)c1cccc(c1)c1ccn(n1)Cc1cccnc1
• InChI: InChI=1S/C22H18N4O/c1-16(27)20-7-8-21(24-14-20)18-5-2-6-19(12-18)22-9-11-26(25-22)15-17-4-3-10-23-13-17/h2-14H,15H2,1H3
• InChIKey: GDQDKXADDJHODR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(6-{3-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl}pyridin-3-yl)ethanone
• 别名: 1-(6-{3-[1-(3-pyridinylmethyl)-1H-pyrazol-3-yl]phenyl}-3-pyridinyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.650909
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.169188
• LogD (pH = 7.4): 3.3117855
• Log P: 3.314033
• 摩尔折射率: 115.1914 cm^3
• 极化性: 42.4208 Å^3
• 极化表面积: 60.67 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: 3.06
• LOG S: -3.1
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 5