N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide

• ChemBase编号: 545910
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: C1(c2c(CCc3c1cccc3)cccc2)CC(=O)NCc1nnc([nH]1)C
• Canonical SMILES: O=C(CC1c2ccccc2CCc2c1cccc2)NCc1nnc([nH]1)C
• InChI: InChI=1S/C21H22N4O/c1-14-23-20(25-24-14)13-22-21(26)12-19-17-8-4-2-6-15(17)10-11-16-7-3-5-9-18(16)19/h2-9,19H,10-13H2,1H3,(H,22,26)(H,23,24,25)
• InChIKey: DMXYSQWLZHJYQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• IUPAC传统名: N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• 别名: 2-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl)-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.328193
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2973087
• LogD (pH = 7.4): 2.2975595
• Log P: 2.2980187
• 摩尔折射率: 103.1606 cm^3
• 极化性: 38.583996 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -5.31
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4