2-({4-[2-(5-methylfuran-2-yl)propyl]-1H-1,2,3-triazol-1-yl}methyl)-1H-indole

• ChemBase编号: 738160
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1n(cc(n1)CC(c1oc(cc1)C)C)Cc1[nH]c2c(c1)cccc2
• Canonical SMILES: Cc1ccc(o1)C(Cc1nnn(c1)Cc1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H20N4O/c1-13(19-8-7-14(2)24-19)9-17-12-23(22-21-17)11-16-10-15-5-3-4-6-18(15)20-16/h3-8,10,12-13,20H,9,11H2,1-2H3
• InChIKey: YQADWKZXNBUZNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.714667
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6426141
• LogD (pH = 7.4): 3.6426182
• Log P: 3.6426182
• 摩尔折射率: 104.9756 cm^3
• 极化性: 36.415833 Å^3
• 极化表面积: 59.64 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: 3
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.75
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 5