2-methoxy-5-(3-{1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine

• ChemBase编号: 342425
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: n1n(Cc2n(cnc2)C)ccc1c1cc(c2cnc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(cn1)c1cccc(c1)c1ccn(n1)Cc1cncn1C
• InChI: InChI=1S/C20H19N5O/c1-24-14-21-12-18(24)13-25-9-8-19(23-25)16-5-3-4-15(10-16)17-6-7-20(26-2)22-11-17/h3-12,14H,13H2,1-2H3
• InChIKey: ZVBRFDUTRYQTDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-(3-{1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine
• IUPAC传统名: 2-methoxy-5-(3-{1-[(3-methylimidazol-4-yl)methyl]pyrazol-3-yl}phenyl)pyridine
• 别名: 2-methoxy-5-(3-{1-[(1-methyl-1H-imidazol-5-yl)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): 2.5199425
• LogD (pH = 7.4): 2.9849288
• Log P: 3.050201
• 摩尔折射率: 111.8232 cm^3
• 极化性: 40.634014 Å^3
• 极化表面积: 57.76 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: 3.18
• LOG S: -4.43
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5