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

• ChemBase编号: 506017
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(CC2)CCCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C25H31N5O2/c1-32-22-11-9-21(10-12-22)25(31)26-15-13-23-27-28-24-14-17-29(18-19-30(23)24)16-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-12H,5,8,13-19H2,1H3,(H,26,31)
• InChIKey: NEWNWJTYDNEXLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{2-[7-(3-phenylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide
• IUPAC传统名: 4-methoxy-N-{2-[7-(3-phenylpropyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide
• 别名: 4-methoxy-N-{2-[7-(3-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: 15.072067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30582094
• LogD (pH = 7.4): 1.4369702
• Log P: 2.6070516
• 摩尔折射率: 127.7717 cm^3
• 极化性: 47.93581 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.81
• LOG S: -5.31
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8