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

• ChemBase编号: 536751
• 分子式: C26H31N5O
• 平均质量: 429.55724
• 单一同位素质量: 429.25286064
• SMILES: n12c(nnc1CCN(CC2)C/C=C/c1ccccc1)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)C/C=C/c1ccccc1)C)CCc1ccccc1
• InChI: InChI=1S/C26H31N5O/c1-21(27-25(32)15-14-23-11-6-3-7-12-23)26-29-28-24-16-18-30(19-20-31(24)26)17-8-13-22-9-4-2-5-10-22/h2-13,21H,14-20H2,1H3,(H,27,32)/b13-8+
• InChIKey: ZVURMIMNMCSOSV-MDWZMJQESA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-N-(1-{7-[(2E)-3-phenylprop-2-en-1-yl]-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-[(2E)-3-phenylprop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide
• 别名: 3-phenyl-N-(1-{7-[(2E)-3-phenyl-2-propen-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.246496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4475129
• LogD (pH = 7.4): 3.0671654
• Log P: 3.3978941
• 摩尔折射率: 130.718 cm^3
• 极化性: 49.242115 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: 2.28
• LOG S: -5.51
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8