3-({4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]phenyl}methyl)-5-methyl-4H-1,2,4-triazole

• ChemBase编号: 775470
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(n(c2ccc(Cc3nnc([nH]3)C)cc2)ccn1)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1nnc([nH]1)Cc1ccc(cc1)n1ccnc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H19N5O2/c1-14-23-20(25-24-14)12-15-2-5-17(6-3-15)26-9-8-22-21(26)16-4-7-18-19(13-16)28-11-10-27-18/h2-9,13H,10-12H2,1H3,(H,23,24,25)
• InChIKey: ZQAMVDLOXJTIES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]phenyl}methyl)-5-methyl-4H-1,2,4-triazole
• IUPAC传统名: 3-({4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]phenyl}methyl)-5-methyl-4H-1,2,4-triazole
• 别名: 3-{4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]benzyl}-5-methyl-4H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 11.252424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8423704
• LogD (pH = 7.4): 2.2647917
• Log P: 2.2758608
• 摩尔折射率: 126.8397 cm^3
• 极化性: 41.036594 Å^3
• 极化表面积: 77.85 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: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.06
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 4