N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide

• ChemBase编号: 487601
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: n12c(nnc1CCC2)CNC(=O)CC1c2c(CCc3c1cccc3)cccc2
• Canonical SMILES: O=C(CC1c2ccccc2CCc2c1cccc2)NCc1nnc2n1CCC2
• InChI: InChI=1S/C23H24N4O/c28-23(24-15-22-26-25-21-10-5-13-27(21)22)14-20-18-8-3-1-6-16(18)11-12-17-7-2-4-9-19(17)20/h1-4,6-9,20H,5,10-15H2,(H,24,28)
• InChIKey: PAOMKGHUVVFDNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-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-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-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-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.571671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.748324
• LogD (pH = 7.4): 2.7486928
• Log P: 2.7486978
• 摩尔折射率: 110.9526 cm^3
• 极化性: 41.456825 Å^3
• 极化表面积: 59.81 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: 2.09
• LOG S: -6.0
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4