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

• ChemBase编号: 786777
• 分子式: C19H15N5O2
• 平均质量: 345.3547
• 单一同位素质量: 345.12257475
• SMILES: c12c(c3n(ccn3)CCc3[nH]c(=O)[nH]n3)cccc2c2c(o1)cccc2
• Canonical SMILES: O=c1[nH]nc([nH]1)CCn1ccnc1c1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C19H15N5O2/c25-19-21-16(22-23-19)8-10-24-11-9-20-18(24)14-6-3-5-13-12-4-1-2-7-15(12)26-17(13)14/h1-7,9,11H,8,10H2,(H2,21,22,23,25)
• InChIKey: UCTFZLWAZNWLBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.561613
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2651627
• LogD (pH = 7.4): 2.6237218
• Log P: 2.6597068
• 摩尔折射率: 105.4858 cm^3
• 极化性: 38.95504 Å^3
• 极化表面积: 84.45 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: 2
• Log P: 1.95
• LOG S: -4.49
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4