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

• ChemBase编号: 405237
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1(c(nc2c1cccc2)C1CC1)Cc1nc(n[nH]1)C1COCC1
• Canonical SMILES: O1CCC(C1)c1n[nH]c(n1)Cn1c(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C17H19N5O/c1-2-4-14-13(3-1)18-17(11-5-6-11)22(14)9-15-19-16(21-20-15)12-7-8-23-10-12/h1-4,11-12H,5-10H2,(H,19,20,21)
• InChIKey: GNEIETCBQVGAAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.750225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0998201
• LogD (pH = 7.4): 2.5278249
• Log P: 2.55702
• 摩尔折射率: 87.1263 cm^3
• 极化性: 33.886383 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 1.57
• LOG S: -2.8
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4