N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl}acetamide

• ChemBase编号: 856832
• 分子式: C9H15N5O
• 平均质量: 209.2483
• 单一同位素质量: 209.12766013
• SMILES: n12c(nnc1CCNCC2)CNC(=O)C
• Canonical SMILES: CC(=O)NCc1nnc2n1CCNCC2
• InChI: InChI=1S/C9H15N5O/c1-7(15)11-6-9-13-12-8-2-3-10-4-5-14(8)9/h10H,2-6H2,1H3,(H,11,15)
• InChIKey: BITMAVDGIMDTFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.459512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.1973033
• LogD (pH = 7.4): -3.7135742
• Log P: -2.1672153
• 摩尔折射率: 56.6753 cm^3
• 极化性: 21.046827 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.99
• LOG S: -0.34
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 2