2,6-dimethyl-4-(3-{1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine

• ChemBase编号: 708212
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: n1n(Cc2n(cnc2)C)ccc1c1cc(c2cc(nc(c2)C)C)ccc1
• Canonical SMILES: Cc1nc(C)cc(c1)c1cccc(c1)c1ccn(n1)Cc1cncn1C
• InChI: InChI=1S/C21H21N5/c1-15-9-19(10-16(2)23-15)17-5-4-6-18(11-17)21-7-8-26(24-21)13-20-12-22-14-25(20)3/h4-12,14H,13H2,1-3H3
• InChIKey: HZMZEAHNVDTDIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-(3-{1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine
• IUPAC传统名: 2,6-dimethyl-4-(3-{1-[(3-methylimidazol-4-yl)methyl]pyrazol-3-yl}phenyl)pyridine
• 别名: 2,6-dimethyl-4-(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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3753307
• LogD (pH = 7.4): 2.7628398
• Log P: 2.8761551
• 摩尔折射率: 114.2295 cm^3
• 极化性: 41.68743 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.57
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4