N-(1-{7-[(2E)-3-[4-(dimethylamino)phenyl]prop-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: 531637
• 分子式: C28H36N6O
• 平均质量: 472.62504
• 单一同位素质量: 472.2950598
• SMILES: n12c(nnc1CCN(CC2)C/C=C/c1ccc(N(C)C)cc1)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)C/C=C/c1ccc(cc1)N(C)C)C)CCc1ccccc1
• InChI: InChI=1S/C28H36N6O/c1-22(29-27(35)16-13-23-8-5-4-6-9-23)28-31-30-26-17-19-33(20-21-34(26)28)18-7-10-24-11-14-25(15-12-24)32(2)3/h4-12,14-15,22H,13,16-21H2,1-3H3,(H,29,35)/b10-7+
• InChIKey: BXIUNBDRKXJLGV-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2E)-3-[4-(dimethylamino)phenyl]prop-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-[(2E)-3-[4-(dimethylamino)phenyl]prop-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-{(2E)-3-[4-(dimethylamino)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: 13.27465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4423541
• LogD (pH = 7.4): 3.1391447
• Log P: 3.505938
• 摩尔折射率: 145.1466 cm^3
• 极化性: 54.06007 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -6.32
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8