3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-[1-(thiophen-2-yl)propan-2-yl]propanamide

• ChemBase编号: 591534
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NC(Cc1sccc1)C
• Canonical SMILES: CC(Cc1cccs1)NC(=O)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H24N4OS/c1-13(10-16-4-2-9-23-16)19-17(22)6-5-14-11-15-12-18-7-3-8-21(15)20-14/h2,4,9,11,13,18H,3,5-8,10,12H2,1H3,(H,19,22)
• InChIKey: CBXWPQMGNXMXOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-[1-(thiophen-2-yl)propan-2-yl]propanamide
• IUPAC传统名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-[1-(thiophen-2-yl)propan-2-yl]propanamide
• 别名: N-[1-methyl-2-(2-thienyl)ethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.4911995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4123884
• LogD (pH = 7.4): 0.20903762
• Log P: 1.4834477
• 摩尔折射率: 103.9737 cm^3
• 极化性: 35.722713 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.27
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6