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

• ChemBase编号: 784077
• 分子式: C16H17F3N4O
• 平均质量: 338.3275896
• 单一同位素质量: 338.13544584
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1c(c(c(cc1)F)F)F
• Canonical SMILES: O=C(Nc1ccc(c(c1F)F)F)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H17F3N4O/c17-12-3-4-13(16(19)15(12)18)21-14(24)5-2-10-8-11-9-20-6-1-7-23(11)22-10/h3-4,8,20H,1-2,5-7,9H2,(H,21,24)
• InChIKey: YIPAPHVIXVXLNZ-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-(2,3,4-trifluorophenyl)propanamide
• IUPAC传统名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(2,3,4-trifluorophenyl)propanamide
• 别名: 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-N-(2,3,4-trifluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.839307
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3092992
• LogD (pH = 7.4): 0.31211644
• Log P: 1.5865313
• 摩尔折射率: 95.3946 cm^3
• 极化性: 30.711641 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.82
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4