N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 456364
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c12n(nc(c1)CNC(=O)C(n1nccc1)CC)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)C(n1cccn1)CC
• InChI: InChI=1S/C18H28N6O/c1-3-8-22-9-6-11-23-16(14-22)12-15(21-23)13-19-18(25)17(4-2)24-10-5-7-20-24/h5,7,10,12,17H,3-4,6,8-9,11,13-14H2,1-2H3,(H,19,25)
• InChIKey: YMBQFPHJQIVGKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(pyrazol-1-yl)butanamide
• 别名: N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.38

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.384925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6821421
• LogD (pH = 7.4): 0.05552679
• Log P: 1.2500774
• 摩尔折射率: 120.3658 cm^3
• 极化性: 37.560444 Å^3
• 极化表面积: 67.98 Å^2