N-({7-[(4-methoxyphenyl)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: 493454
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(cc1)OC)CNC(=O)CCc1cnccc1
• Canonical SMILES: COc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNC(=O)CCc1cccnc1
• InChI: InChI=1S/C23H28N6O2/c1-31-20-7-4-19(5-8-20)17-28-12-10-21-26-27-22(29(21)14-13-28)16-25-23(30)9-6-18-3-2-11-24-15-18/h2-5,7-8,11,15H,6,9-10,12-14,16-17H2,1H3,(H,25,30)
• InChIKey: NIHOUZDMLDZDNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(4-methoxyphenyl)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-methoxyphenyl)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-methoxybenzyl)-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: 13.212646
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7313583
• LogD (pH = 7.4): 0.125352
• Log P: 0.84387064
• 摩尔折射率: 120.2118 cm^3
• 极化性: 45.48856 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: -0.07
• LOG S: -3.09
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7