1-methyl-2-(5-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}furan-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 428282
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c1(nc2c(n1C)cccc2)c1oc(c2n(Cc3cn(nc3)C)ccn2)cc1
• Canonical SMILES: Cn1ncc(c1)Cn1ccnc1c1ccc(o1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H18N6O/c1-24-12-14(11-22-24)13-26-10-9-21-19(26)17-7-8-18(27-17)20-23-15-5-3-4-6-16(15)25(20)2/h3-12H,13H2,1-2H3
• InChIKey: AAVNDICDVZNYKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(5-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}furan-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-(5-{1-[(1-methylpyrazol-4-yl)methyl]imidazol-2-yl}furan-2-yl)-1,3-benzodiazole
• 别名: 1-methyl-2-(5-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-2-furyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6832757
• LogD (pH = 7.4): 2.7692916
• Log P: 2.7705076
• 摩尔折射率: 133.7043 cm^3
• 极化性: 40.585266 Å^3
• 极化表面积: 66.6 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: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.17
• 极化表面积: 66.6 Å^2
• 可自由旋转的化学键: 4