N-({7-[(2,5-dimethoxyphenyl)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: 325081
• 分子式: C24H30N6O3
• 平均质量: 450.5334
• 单一同位素质量: 450.23793885
• SMILES: n12c(nnc1CCN(Cc1c(ccc(c1)OC)OC)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCn2c(CC1)nnc2CNC(=O)CCc1cccnc1)OC
• InChI: InChI=1S/C24H30N6O3/c1-32-20-6-7-21(33-2)19(14-20)17-29-11-9-22-27-28-23(30(22)13-12-29)16-26-24(31)8-5-18-4-3-10-25-15-18/h3-4,6-7,10,14-15H,5,8-9,11-13,16-17H2,1-2H3,(H,26,31)
• InChIKey: MFBPIIWFVZXAMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2,5-dimethoxyphenyl)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-[(2,5-dimethoxyphenyl)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-(2,5-dimethoxybenzyl)-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: 12.984592
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3340551
• LogD (pH = 7.4): 0.3662147
• Log P: 0.68619937
• 摩尔折射率: 126.675 cm^3
• 极化性: 48.014736 Å^3
• 极化表面积: 94.4 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: 8
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.0
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7