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

• ChemBase编号: 427468
• 分子式: C25H32N6O2
• 平均质量: 448.56058
• 单一同位素质量: 448.25867429
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1C)OC)C)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCc2n(CC1)c(nn2)CNC(=O)CCc1cccnc1
• InChI: InChI=1S/C25H32N6O2/c1-18-14-22(33-3)19(2)13-21(18)17-30-10-8-23-28-29-24(31(23)12-11-30)16-27-25(32)7-6-20-5-4-9-26-15-20/h4-5,9,13-15H,6-8,10-12,16-17H2,1-3H3,(H,27,32)
• InChIKey: VELXEMVVGMZOGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-({7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
• 别名: N-{[7-(4-methoxy-2,5-dimethylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.1802225
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.65194905
• LogD (pH = 7.4): 1.1983767
• Log P: 1.8707134
• 摩尔折射率: 130.2942 cm^3
• 极化性: 49.01649 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 0.87
• LOG S: -4.22
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7