2-chloro-5-[(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)methyl]pyridine

• ChemBase编号: 504808
• 分子式: C18H16ClN3
• 平均质量: 309.79274
• 单一同位素质量: 309.10327521
• SMILES: n1(c(c(nc1)c1ccccc1)C1CC1)Cc1cnc(Cl)cc1
• Canonical SMILES: Clc1ccc(cn1)Cn1cnc(c1C1CC1)c1ccccc1
• InChI: InChI=1S/C18H16ClN3/c19-16-9-6-13(10-20-16)11-22-12-21-17(18(22)15-7-8-15)14-4-2-1-3-5-14/h1-6,9-10,12,15H,7-8,11H2
• InChIKey: NSTJVCXAMQIUSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-[(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)methyl]pyridine
• IUPAC传统名: 2-chloro-5-[(5-cyclopropyl-4-phenylimidazol-1-yl)methyl]pyridine
• 别名: 2-chloro-5-[(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5180743
• LogD (pH = 7.4): 4.048034
• Log P: 4.065881
• 摩尔折射率: 89.3386 cm^3
• 极化性: 35.207424 Å^3
• 极化表面积: 30.71 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: 2
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.5
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4