3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1-[2-(trifluoromethyl)phenyl]urea

• ChemBase编号: 718318
• 分子式: C15H16F3N5O
• 平均质量: 339.3156496
• 单一同位素质量: 339.13069482
• SMILES: n12nc(cc1CNCC2)CNC(=O)Nc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C(F)(F)F)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H16F3N5O/c16-15(17,18)12-3-1-2-4-13(12)21-14(24)20-8-10-7-11-9-19-5-6-23(11)22-10/h1-4,7,19H,5-6,8-9H2,(H2,20,21,24)
• InChIKey: BTCXDAJBIQTUAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.252184
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.57531685
• LogD (pH = 7.4): 1.0929874
• Log P: 1.5195652
• 摩尔折射率: 94.6184 cm^3
• 极化性: 30.153927 Å^3
• 极化表面积: 70.98 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: 3
• Log P: 1.17
• LOG S: -2.67
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 4