N-({7-[(4-ethylphenyl)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: 352000
• 分子式: C24H30N6O
• 平均质量: 418.5346
• 单一同位素质量: 418.24810961
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(cc1)CC)CNC(=O)CCc1cnccc1
• Canonical SMILES: CCc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNC(=O)CCc1cccnc1
• InChI: InChI=1S/C24H30N6O/c1-2-19-5-7-21(8-6-19)18-29-13-11-22-27-28-23(30(22)15-14-29)17-26-24(31)10-9-20-4-3-12-25-16-20/h3-8,12,16H,2,9-11,13-15,17-18H2,1H3,(H,26,31)
• InChIKey: YKGGNNWOARGCQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(4-ethylphenyl)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-ethylphenyl)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-ethylbenzyl)-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: 13.286866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6561556
• LogD (pH = 7.4): 1.2042538
• Log P: 1.9595319
• 摩尔折射率: 123.3908 cm^3
• 极化性: 46.573467 Å^3
• 极化表面积: 75.94 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: 1.03
• LOG S: -4.15
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7