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

• ChemBase编号: 681766
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)Cn1nc2c(n1)cccc2)C(C)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCNCC2)C(C)C)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C18H24N8O/c1-12(2)17(18-22-21-15-7-8-19-9-10-25(15)18)20-16(27)11-26-23-13-5-3-4-6-14(13)24-26/h3-6,12,17,19H,7-11H2,1-2H3,(H,20,27)
• InChIKey: VFQMKCUXUUTBFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.472187
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.552072
• LogD (pH = 7.4): -1.0668182
• Log P: 0.4769564
• 摩尔折射率: 113.2019 cm^3
• 极化性: 39.55949 Å^3
• 极化表面积: 102.55 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: 6
• 质子供体: 2
• Log P: 1.37
• LOG S: -3.06
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5