(5-{1-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-1H-1,2,3-triazol-4-yl}furan-2-yl)methanol

• ChemBase编号: 518571
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(nnc(c1)c1oc(cc1)CO)C(c1nc2c([nH]1)ccc(c2)C)C(C)C
• Canonical SMILES: OCc1ccc(o1)c1nnn(c1)C(c1nc2c([nH]1)ccc(c2)C)C(C)C
• InChI: InChI=1S/C19H21N5O2/c1-11(2)18(19-20-14-6-4-12(3)8-15(14)21-19)24-9-16(22-23-24)17-7-5-13(10-25)26-17/h4-9,11,18,25H,10H2,1-3H3,(H,20,21)
• InChIKey: CVRRGZRZXQDGST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-1H-1,2,3-triazol-4-yl}furan-2-yl)methanol
• IUPAC传统名: (5-{1-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-1,2,3-triazol-4-yl}furan-2-yl)methanol
• 别名: (5-{1-[2-methyl-1-(5-methyl-1H-benzimidazol-2-yl)propyl]-1H-1,2,3-triazol-4-yl}-2-furyl)methanol

理论计算性质

Provided by Chembridge

• 极化表面积: 92.76 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.96

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.933121
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9241128
• LogD (pH = 7.4): 3.311238
• Log P: 3.3197823
• 摩尔折射率: 108.5477 cm^3
• 极化性: 39.508663 Å^3
• 极化表面积: 92.76 Å^2