2-cyclopropyl-1-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 404449
• 分子式: C17H14N6O
• 平均质量: 318.33266
• 单一同位素质量: 318.1229091
• SMILES: n1(c(nc2c1cccc2)C1CC1)Cc1nc(no1)c1nnccc1
• Canonical SMILES: c1ccc(nn1)c1noc(n1)Cn1c(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C17H14N6O/c1-2-6-14-12(4-1)19-17(11-7-8-11)23(14)10-15-20-16(22-24-15)13-5-3-9-18-21-13/h1-6,9,11H,7-8,10H2
• InChIKey: AQBFNRIFXDEQSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-1-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-cyclopropyl-1-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-benzodiazole
• 别名: 2-cyclopropyl-1-{[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0909495
• LogD (pH = 7.4): 2.5335941
• Log P: 2.5442007
• 摩尔折射率: 99.0063 cm^3
• 极化性: 34.33424 Å^3
• 极化表面积: 82.52 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: 6
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.67
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4