4-phenoxy-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}butanamide

• ChemBase编号: 822586
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n12nc(cc1CNCCC2)CNC(=O)CCCOc1ccccc1
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCCC2)CCCOc1ccccc1
• InChI: InChI=1S/C18H24N4O2/c23-18(8-4-11-24-17-6-2-1-3-7-17)20-13-15-12-16-14-19-9-5-10-22(16)21-15/h1-3,6-7,12,19H,4-5,8-11,13-14H2,(H,20,23)
• InChIKey: GCCSKMCTABPCPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.311519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.049014
• LogD (pH = 7.4): -0.42052
• Log P: 0.83655506
• 摩尔折射率: 103.7948 cm^3
• 极化性: 35.90199 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.0
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7