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

• ChemBase编号: 542184
• 分子式: C27H35N5O2
• 平均质量: 461.5991
• 单一同位素质量: 461.27907539
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1C)OC)C)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCc2n(CC1)c(nn2)C(NC(=O)CCc1ccccc1)C
• InChI: InChI=1S/C27H35N5O2/c1-19-17-24(34-4)20(2)16-23(19)18-31-13-12-25-29-30-27(32(25)15-14-31)21(3)28-26(33)11-10-22-8-6-5-7-9-22/h5-9,16-17,21H,10-15,18H2,1-4H3,(H,28,33)
• InChIKey: NVAWACSKFIXXLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-methoxy-2,5-dimethylphenyl)methyl]-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-[(4-methoxy-2,5-dimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-phenylpropanamide
• 别名: N-{1-[7-(4-methoxy-2,5-dimethylbenzyl)-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: 13.0999365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2709361
• LogD (pH = 7.4): 3.0238678
• Log P: 3.65715
• 摩尔折射率: 136.945 cm^3
• 极化性: 51.757088 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: 2.67
• LOG S: -5.51
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7