4-(3-{1-[(4-methoxypyridin-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)-3-methylpyridine

• ChemBase编号: 462428
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: n1n(ccc1c1cc(c2c(cncc2)C)ccc1)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)Cn1ccc(n1)c1cccc(c1)c1ccncc1C
• InChI: InChI=1S/C22H20N4O/c1-16-14-23-9-7-21(16)17-4-3-5-18(12-17)22-8-11-26(25-22)15-19-13-20(27-2)6-10-24-19/h3-14H,15H2,1-2H3
• InChIKey: MWHPYBDFMOXCDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8829448
• LogD (pH = 7.4): 3.781195
• Log P: 3.8077571
• 摩尔折射率: 116.1428 cm^3
• 极化性: 42.96443 Å^3

Provided by Chembridge

• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.9