1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-2-(thiophen-2-yl)azetidine

• ChemBase编号: 785027
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1C(c2sccc2)CC1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N1CCC1c1cccs1
• InChI: InChI=1S/C16H20N4OS/c1-18-6-3-7-20-12(11-18)10-13(17-20)16(21)19-8-5-14(19)15-4-2-9-22-15/h2,4,9-10,14H,3,5-8,11H2,1H3
• InChIKey: BXTOUAAUXGTPHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-2-(thiophen-2-yl)azetidine
• IUPAC传统名: 1-{5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-2-(thiophen-2-yl)azetidine
• 别名: 5-methyl-2-{[2-(2-thienyl)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: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.10843069
• LogD (pH = 7.4): 1.2689557
• Log P: 1.4203377
• 摩尔折射率: 98.8469 cm^3
• 极化性: 32.960724 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.31
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2