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

• ChemBase编号: 355303
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(c2nnn(c2)Cc2nc(on2)C(C)C)nc2c(n1C(C)C)cccc2
• Canonical SMILES: CC(c1onc(n1)Cn1nnc(c1)c1nc2c(n1C(C)C)cccc2)C
• InChI: InChI=1S/C18H21N7O/c1-11(2)18-20-16(22-26-18)10-24-9-14(21-23-24)17-19-13-7-5-6-8-15(13)25(17)12(3)4/h5-9,11-12H,10H2,1-4H3
• InChIKey: DIKIMDMYHKTPHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9783685
• LogD (pH = 7.4): 3.983601
• Log P: 3.983668
• 摩尔折射率: 119.4041 cm^3
• 极化性: 38.211037 Å^3
• 极化表面积: 87.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.09
• 极化表面积: 87.45 Å^2
• 可自由旋转的化学键: 5