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

• ChemBase编号: 728508
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: n12c(nnc1CCN(C(=O)C(n1nccc1)CC)CC2)CNC(=O)C
• Canonical SMILES: CCC(C(=O)N1CCc2n(CC1)c(nn2)CNC(=O)C)n1cccn1
• InChI: InChI=1S/C16H23N7O2/c1-3-13(23-7-4-6-18-23)16(25)21-8-5-14-19-20-15(11-17-12(2)24)22(14)10-9-21/h4,6-7,13H,3,5,8-11H2,1-2H3,(H,17,24)
• InChIKey: BHYHPTLQRUTKQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.159891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3637118
• LogD (pH = 7.4): -1.3635541
• Log P: -1.3635514
• 摩尔折射率: 103.6614 cm^3
• 极化性: 34.682438 Å^3
• 极化表面积: 97.94 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: -1.22
• LOG S: -1.99
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 5