2,4-dimethyl-N-{2-[7-(2-phenylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide

• ChemBase编号: 376588
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: n12c(nnc1CCNC(=O)c1c(cc(cc1)C)C)CCN(CC(c1ccccc1)C)CC2
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)NCCc1nnc2n1CCN(CC2)CC(c1ccccc1)C
• InChI: InChI=1S/C26H33N5O/c1-19-9-10-23(20(2)17-19)26(32)27-13-11-24-28-29-25-12-14-30(15-16-31(24)25)18-21(3)22-7-5-4-6-8-22/h4-10,17,21H,11-16,18H2,1-3H3,(H,27,32)
• InChIKey: IDVGXIWVSYIIIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-{2-[7-(2-phenylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide
• IUPAC传统名: 2,4-dimethyl-N-{2-[7-(2-phenylpropyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide
• 别名: 2,4-dimethyl-N-{2-[7-(2-phenylpropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.561928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5470343
• LogD (pH = 7.4): 2.1713789
• Log P: 3.7119699
• 摩尔折射率: 131.2615 cm^3
• 极化性: 48.952164 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -6.18
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7