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

• ChemBase编号: 318859
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: c1(n2c(nn1)CCN(Cc1cc(ccc1)C)CC2)C(NC(=O)c1c(C)cccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCn2c(CC1)nnc2C(NC(=O)c1ccccc1C)C
• InChI: InChI=1S/C24H29N5O/c1-17-7-6-9-20(15-17)16-28-12-11-22-26-27-23(29(22)14-13-28)19(3)25-24(30)21-10-5-4-8-18(21)2/h4-10,15,19H,11-14,16H2,1-3H3,(H,25,30)
• InChIKey: PESHXVDSJBYMAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(1-{7-[(3-methylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• IUPAC传统名: 2-methyl-N-(1-{7-[(3-methylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• 别名: 2-methyl-N-{1-[7-(3-methylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.265638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9080571
• LogD (pH = 7.4): 2.6740308
• Log P: 3.3900874
• 摩尔折射率: 121.8294 cm^3
• 极化性: 45.34019 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -5.4
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5