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

• ChemBase编号: 324758
• 分子式: C17H21F3N4O2
• 平均质量: 370.3694496
• 单一同位素质量: 370.16166059
• SMILES: c1(c(cc(o1)C)CNC(=O)CCc1nn2c(c1)CNCCC2)C(F)(F)F
• Canonical SMILES: O=C(NCc1cc(oc1C(F)(F)F)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H21F3N4O2/c1-11-7-12(16(26-11)17(18,19)20)9-22-15(25)4-3-13-8-14-10-21-5-2-6-24(14)23-13/h7-8,21H,2-6,9-10H2,1H3,(H,22,25)
• InChIKey: VEXCLRPNPWGQCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}-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: 13.56789
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8928491
• LogD (pH = 7.4): -0.27142328
• Log P: 1.0029866
• 摩尔折射率: 101.3139 cm^3
• 极化性: 33.218056 Å^3
• 极化表面积: 72.09 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: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.7
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 6