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

• ChemBase编号: 358827
• 分子式: C28H31N5O2
• 平均质量: 469.57804
• 单一同位素质量: 469.24777526
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(c2ccccc2)cc1)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: O=C(c1ccoc1)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1)C(C)C
• InChI: InChI=1S/C28H31N5O2/c1-20(2)26(29-28(34)24-13-17-35-19-24)27-31-30-25-12-14-32(15-16-33(25)27)18-21-8-10-23(11-9-21)22-6-4-3-5-7-22/h3-11,13,17,19-20,26H,12,14-16,18H2,1-2H3,(H,29,34)
• InChIKey: HBOIQOVVUZHOSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.55644
• LogD (pH = 7.4): 3.3223839
• Log P: 4.0382104
• 摩尔折射率: 138.3922 cm^3
• 极化性: 53.31258 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: 3.58
• LOG S: -5.31
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6