2-[4-(1-{[1-(methoxymethyl)cyclopropyl]methyl}-1H-imidazol-2-yl)phenyl]pyridine

• ChemBase编号: 487727
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: n1(c(ncc1)c1ccc(c2ncccc2)cc1)CC1(CC1)COC
• Canonical SMILES: COCC1(CC1)Cn1ccnc1c1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C20H21N3O/c1-24-15-20(9-10-20)14-23-13-12-22-19(23)17-7-5-16(6-8-17)18-4-2-3-11-21-18/h2-8,11-13H,9-10,14-15H2,1H3
• InChIKey: VHOXHFANAOMZEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-{[1-(methoxymethyl)cyclopropyl]methyl}-1H-imidazol-2-yl)phenyl]pyridine
• IUPAC传统名: 2-[4-(1-{[1-(methoxymethyl)cyclopropyl]methyl}imidazol-2-yl)phenyl]pyridine
• 别名: 2-[4-(1-{[1-(methoxymethyl)cyclopropyl]methyl}-1H-imidazol-2-yl)phenyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8300393
• LogD (pH = 7.4): 3.4189985
• Log P: 3.4395587
• 摩尔折射率: 104.4844 cm^3
• 极化性: 38.46058 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.38
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6