2-(4-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine

• ChemBase编号: 829450
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: c1(nnn(c1)CCN)C(=O)N1CCc2n(c(nn2)Cc2ccccc2)CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCc2n(CC1)c(nn2)Cc1ccccc1
• InChI: InChI=1S/C18H22N8O/c19-7-9-25-13-15(20-23-25)18(27)24-8-6-16-21-22-17(26(16)11-10-24)12-14-4-2-1-3-5-14/h1-5,13H,6-12,19H2
• InChIKey: DJUSCOPAKFPNDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine
• IUPAC传统名: 2-(4-{3-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1,2,3-triazol-1-yl)ethanamine
• 别名: (2-{4-[(3-benzyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)amine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1279366
• LogD (pH = 7.4): -2.29988
• Log P: -0.12762474
• 摩尔折射率: 113.6683 cm^3
• 极化性: 37.785686 Å^3
• 极化表面积: 107.75 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.75
• LOG S: -1.69
• 极化表面积: 107.75 Å^2
• 可自由旋转的化学键: 5