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-2-carboxamide

• ChemBase编号: 854939
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: n12c(nnc1CCNC(=O)c1occc1)CCN(CC2)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(c1ccco1)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H27N5O2/c32-26(23-7-4-18-33-23)27-14-12-24-28-29-25-13-15-30(16-17-31(24)25)19-20-8-10-22(11-9-20)21-5-2-1-3-6-21/h1-11,18H,12-17,19H2,(H,27,32)
• InChIKey: TZKZUMPDAOJXME-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-2-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-2-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}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.024201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1968269
• LogD (pH = 7.4): 1.9680625
• Log P: 2.738965
• 摩尔折射率: 129.4796 cm^3
• 极化性: 49.629272 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: -5.69
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7