2-chloro-4,5-difluoro-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide

• ChemBase编号: 481375
• 分子式: C14H13ClF2N4O
• 平均质量: 326.7290264
• 单一同位素质量: 326.07459518
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1c(cc(c(c1)F)F)Cl
• Canonical SMILES: O=C(c1cc(F)c(cc1Cl)F)NCc1cc2n(n1)CCNC2
• InChI: InChI=1S/C14H13ClF2N4O/c15-11-5-13(17)12(16)4-10(11)14(22)19-6-8-3-9-7-18-1-2-21(9)20-8/h3-5,18H,1-2,6-7H2,(H,19,22)
• InChIKey: QWBNNLGGZDJGFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.734887
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.61728346
• LogD (pH = 7.4): 1.0510383
• Log P: 1.4776407
• 摩尔折射率: 89.421 cm^3
• 极化性: 29.06727 Å^3
• 极化表面积: 58.95 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.15
• 极化表面积: 58.95 Å^2