1-{1-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]azetidin-3-yl}-1H-pyrazole

• ChemBase编号: 340264
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N1CC(n2nccc2)C1
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)N1CC(C1)n1cccn1)C
• InChI: InChI=1S/C17H24N6O/c1-13(2)20-6-4-8-23-14(10-20)9-16(19-23)17(24)21-11-15(12-21)22-7-3-5-18-22/h3,5,7,9,13,15H,4,6,8,10-12H2,1-2H3
• InChIKey: IHCQARJBKGMWAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]azetidin-3-yl}-1H-pyrazole
• IUPAC传统名: 1-(1-{5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}azetidin-3-yl)pyrazole
• 别名: 5-isopropyl-2-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3049759
• LogD (pH = 7.4): 0.34852418
• Log P: 0.7259874
• 摩尔折射率: 114.6388 cm^3
• 极化性: 34.79802 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.31
• LOG S: -1.79
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 3