N,N-dimethyl-2-{[4-(1H-1,2,4-triazol-1-yl)butanamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 338470
• 分子式: C17H26N8O2
• 平均质量: 374.44074
• 单一同位素质量: 374.21787211
• SMILES: c12n(nc(c1)CNC(=O)CCCn1ncnc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C)CCCn1cncn1
• InChI: InChI=1S/C17H26N8O2/c1-22(2)17(27)23-6-4-8-25-15(11-23)9-14(21-25)10-19-16(26)5-3-7-24-13-18-12-20-24/h9,12-13H,3-8,10-11H2,1-2H3,(H,19,26)
• InChIKey: XWRAPPCHYAENCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[4-(1H-1,2,4-triazol-1-yl)butanamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{[4-(1,2,4-triazol-1-yl)butanamido]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-({[4-(1H-1,2,4-triazol-1-yl)butanoyl]amino}methyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.047718
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5409579
• LogD (pH = 7.4): -1.5406878
• Log P: -1.5406843
• 摩尔折射率: 123.4451 cm^3
• 极化性: 37.657337 Å^3
• 极化表面积: 101.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.91
• LOG S: -1.61
• 极化表面积: 101.18 Å^2
• 可自由旋转的化学键: 6