N-(2-{7-[(4-phenylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-3-carboxamide

• ChemBase编号: 529570
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(CC2)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(c1cocc1)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H27N5O2/c32-26(23-12-17-33-19-23)27-13-10-24-28-29-25-11-14-30(15-16-31(24)25)18-20-6-8-22(9-7-20)21-4-2-1-3-5-21/h1-9,12,17,19H,10-11,13-16,18H2,(H,27,32)
• InChIKey: SWJQUTSWIUWJQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(4-phenylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-3-carboxamide
• IUPAC传统名: N-(2-{7-[(4-phenylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-3-carboxamide
• 别名: N-{2-[7-(4-biphenylylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 14.037602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27682573
• LogD (pH = 7.4): 2.0480614
• Log P: 2.8189638
• 摩尔折射率: 129.6021 cm^3
• 极化性: 49.62573 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.09
• LOG S: -5.39
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7