1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-hydroxy-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 714311
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: n1c(noc1C1CC1)N1CC(CN(C(=O)CCc2c[nH]nc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1noc(n1)C1CC1)C(=O)CCc1c[nH]nc1
• InChI: InChI=1S/C16H22N6O3/c23-13-9-21(14(24)4-1-11-7-17-18-8-11)5-6-22(10-13)16-19-15(25-20-16)12-2-3-12/h7-8,12-13,23H,1-6,9-10H2,(H,17,18)
• InChIKey: QQYCQTTUCDKJLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-hydroxy-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-hydroxy-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
• 别名: 1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4-[3-(1H-pyrazol-4-yl)propanoyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.084825
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.36759007
• LogD (pH = 7.4): 0.36773196
• Log P: 0.36773387
• 摩尔折射率: 92.1827 cm^3
• 极化性: 33.65071 Å^3
• 极化表面积: 111.38 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: 6
• 质子供体: 2
• Log P: -1.79
• LOG S: -1.5
• 极化表面积: 111.38 Å^2
• 可自由旋转的化学键: 5