3-methoxy-2-(3-{1-[(3-methylpyridin-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine

• ChemBase编号: 619797
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: n1n(ccc1c1cc(c2ncccc2OC)ccc1)Cc1c(cncc1)C
• Canonical SMILES: COc1cccnc1c1cccc(c1)c1ccn(n1)Cc1ccncc1C
• InChI: InChI=1S/C22H20N4O/c1-16-14-23-11-8-19(16)15-26-12-9-20(25-26)17-5-3-6-18(13-17)22-21(27-2)7-4-10-24-22/h3-14H,15H2,1-2H3
• InChIKey: JVBLCEDMCMZYKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-2-(3-{1-[(3-methylpyridin-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine
• IUPAC传统名: 3-methoxy-2-(3-{1-[(3-methylpyridin-4-yl)methyl]pyrazol-3-yl}phenyl)pyridine
• 别名: 3-methoxy-2-(3-{1-[(3-methyl-4-pyridinyl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6845384
• LogD (pH = 7.4): 4.102212
• Log P: 4.1121354
• 摩尔折射率: 116.293 cm^3
• 极化性: 42.973946 Å^3
• 极化表面积: 52.83 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: 3.54
• LOG S: -3.52
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5