4-methoxy-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: 618378
• 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(CC(c1ccccc1)C)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)CC(c1ccccc1)C
• InChI: InChI=1S/C25H31N5O2/c1-19(20-6-4-3-5-7-20)18-29-15-13-24-28-27-23(30(24)17-16-29)12-14-26-25(31)21-8-10-22(32-2)11-9-21/h3-11,19H,12-18H2,1-2H3,(H,26,31)
• InChIKey: ZSOZCULSQJMEMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-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: 4-methoxy-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: 4-methoxy-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: 15.072067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.63747966
• LogD (pH = 7.4): 0.98686475
• Log P: 2.5274558
• 摩尔折射率: 127.6423 cm^3
• 极化性: 47.934208 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.83
• LOG S: -5.11
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7