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

• ChemBase编号: 829441
• 分子式: C26H30ClN5O
• 平均质量: 464.0023
• 单一同位素质量: 463.21388829
• SMILES: n12c(nnc1CCN(C/C(=C/c1ccccc1)/Cl)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCn2c(CC1)nnc2C(NC(=O)CCc1ccccc1)C
• InChI: InChI=1S/C26H30ClN5O/c1-20(28-25(33)13-12-21-8-4-2-5-9-21)26-30-29-24-14-15-31(16-17-32(24)26)19-23(27)18-22-10-6-3-7-11-22/h2-11,18,20H,12-17,19H2,1H3,(H,28,33)/b23-18-
• InChIKey: CQLVXSVRSHEGMC-NKFKGCMQSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-phenylpropanamide
• IUPAC传统名: N-(1-{7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-phenylpropanamide
• 别名: N-(1-{7-[(2Z)-2-chloro-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)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 12.657852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7428885
• LogD (pH = 7.4): 3.5989463
• Log P: 3.6346574
• 摩尔折射率: 135.4342 cm^3
• 极化性: 51.052387 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: 2.83
• LOG S: -5.6
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8