1-{5-[5-(hydroxymethyl)furan-2-yl]-3-(1H-indol-3-yl)-1H-1,2,4-triazol-1-yl}butan-2-ol

• ChemBase编号: 668600
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(nc(n(n1)CC(O)CC)c1oc(cc1)CO)c1c[nH]c2c1cccc2
• Canonical SMILES: CCC(Cn1nc(nc1c1ccc(o1)CO)c1c[nH]c2c1cccc2)O
• InChI: InChI=1S/C19H20N4O3/c1-2-12(25)10-23-19(17-8-7-13(11-24)26-17)21-18(22-23)15-9-20-16-6-4-3-5-14(15)16/h3-9,12,20,24-25H,2,10-11H2,1H3
• InChIKey: GNAPKHNILJUJEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[5-(hydroxymethyl)furan-2-yl]-3-(1H-indol-3-yl)-1H-1,2,4-triazol-1-yl}butan-2-ol
• IUPAC传统名: 1-{5-[5-(hydroxymethyl)furan-2-yl]-3-(1H-indol-3-yl)-1,2,4-triazol-1-yl}butan-2-ol
• 别名: 1-[5-[5-(hydroxymethyl)-2-furyl]-3-(1H-indol-3-yl)-1H-1,2,4-triazol-1-yl]butan-2-ol

理论计算性质

JChem

• Acid pKa: 13.083115
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5811872
• LogD (pH = 7.4): 2.5811868
• Log P: 2.5811877
• 摩尔折射率: 130.0541 cm^3
• 极化性: 39.253155 Å^3
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.81
• LOG S: -3.31
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 6