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

• ChemBase编号: 358467
• 分子式: C30H33N5O
• 平均质量: 479.61592
• 单一同位素质量: 479.2685107
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(c2ccccc2)cc1)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1)C)CCc1ccccc1
• InChI: InChI=1S/C30H33N5O/c1-23(31-29(36)17-14-24-8-4-2-5-9-24)30-33-32-28-18-19-34(20-21-35(28)30)22-25-12-15-27(16-13-25)26-10-6-3-7-11-26/h2-13,15-16,23H,14,17-22H2,1H3,(H,31,36)
• InChIKey: GXTLJHFHZIEEMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-N-(1-{7-[(4-phenylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide
• IUPAC传统名: 3-phenyl-N-(1-{7-[(4-phenylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide
• 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]ethyl}-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.1675825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9533757
• LogD (pH = 7.4): 3.7193267
• Log P: 4.435204
• 摩尔折射率: 145.5356 cm^3
• 极化性: 56.715523 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -6.41
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8