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

• ChemBase编号: 343136
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(n2c(nn1)CCN(CC2)CC(C)C)C(NC(=O)c1c(C)cccc1)C
• Canonical SMILES: CC(CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccccc1C)C)C
• InChI: InChI=1S/C20H29N5O/c1-14(2)13-24-10-9-18-22-23-19(25(18)12-11-24)16(4)21-20(26)17-8-6-5-7-15(17)3/h5-8,14,16H,9-13H2,1-4H3,(H,21,26)
• InChIKey: AHQJWAJOTBTSOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.265642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48479626
• LogD (pH = 7.4): 1.2652862
• Log P: 2.396496
• 摩尔折射率: 105.9198 cm^3
• 极化性: 39.505806 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: 1.45
• LOG S: -4.17
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4