1-[2-(1H-imidazol-4-yl)ethyl]-4-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H-1,2,3-triazole

• ChemBase编号: 568806
• 分子式: C19H15N5O
• 平均质量: 329.3553
• 单一同位素质量: 329.12766013
• SMILES: c1(nnn(c1)CCc1nc[nH]c1)c1c2oc3c(c2ccc1)cccc3
• Canonical SMILES: c1[nH]cc(n1)CCn1nnc(c1)c1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C19H15N5O/c1-2-7-18-14(4-1)15-5-3-6-16(19(15)25-18)17-11-24(23-22-17)9-8-13-10-20-12-21-13/h1-7,10-12H,8-9H2,(H,20,21)
• InChIKey: YJVOOOXURXQXFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-4-yl)ethyl]-4-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H-1,2,3-triazole
• IUPAC传统名: 1-[2-(1H-imidazol-4-yl)ethyl]-4-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1,2,3-triazole
• 别名: 4-dibenzo[b,d]furan-4-yl-1-[2-(1H-imidazol-4-yl)ethyl]-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 14.373536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3122587
• LogD (pH = 7.4): 3.0860221
• Log P: 3.1557946
• 摩尔折射率: 104.996 cm^3
• 极化性: 39.132313 Å^3
• 极化表面积: 72.53 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: 3.09
• LOG S: -5.35
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 4