2-(2-chloro-4,5-difluorophenyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide

• ChemBase编号: 728779
• 分子式: C15H15ClF2N4O
• 平均质量: 340.7556064
• 单一同位素质量: 340.09024524
• SMILES: n12nc(cc1CNCC2)CNC(=O)Cc1c(cc(c(c1)F)F)Cl
• Canonical SMILES: O=C(Cc1cc(F)c(cc1Cl)F)NCc1cc2n(n1)CCNC2
• InChI: InChI=1S/C15H15ClF2N4O/c16-12-6-14(18)13(17)3-9(12)4-15(23)20-7-10-5-11-8-19-1-2-22(11)21-10/h3,5-6,19H,1-2,4,7-8H2,(H,20,23)
• InChIKey: UEJAUMGDWWKYIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4,5-difluorophenyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• IUPAC传统名: 2-(2-chloro-4,5-difluorophenyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• 别名: 2-(2-chloro-4,5-difluorophenyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.543703
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6371255
• LogD (pH = 7.4): 1.0311624
• Log P: 1.4578062
• 摩尔折射率: 93.4724 cm^3
• 极化性: 31.067287 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: -0.43
• LOG S: -2.63
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4