N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 638126
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: n12nc(cc1CNCC2)CCC(=O)Nc1cc(C(F)(F)F)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)CCc2cc3n(n2)CCNC3)cc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O2/c1-26-15-7-11(17(18,19)20)6-13(9-15)22-16(25)3-2-12-8-14-10-21-4-5-24(14)23-12/h6-9,21H,2-5,10H2,1H3,(H,22,25)
• InChIKey: WGEGCCLVMQEIOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.554811
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.29369006
• LogD (pH = 7.4): 1.3801297
• Log P: 1.8186429
• 摩尔折射率: 102.3169 cm^3
• 极化性: 33.361015 Å^3
• 极化表面积: 68.18 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: 2.14
• LOG S: -3.71
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6