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

• ChemBase编号: 354107
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1CC(n2nc(cc2C)C)C1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C17H24N6O/c1-12-7-13(2)23(18-12)15-10-21(11-15)17(24)16-8-14-9-20(3)5-4-6-22(14)19-16/h7-8,15H,4-6,9-11H2,1-3H3
• InChIKey: HNJPWFCAODBSBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}azetidin-3-yl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-(1-{5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}azetidin-3-yl)pyrazole
• 别名: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}-5-methyl-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): -1.2480702
• LogD (pH = 7.4): 0.13207625
• Log P: 0.28353587
• 摩尔折射率: 115.2126 cm^3
• 极化性: 34.642315 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.27
• LOG S: -1.82
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 2