4-chloro-1-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 504239
• 分子式: C13H14ClF3N6O
• 平均质量: 362.7380696
• 单一同位素质量: 362.08697144
• SMILES: c1(c(c(n(n1)C)C(=O)NCc1nn2c(c1)CNCC2)Cl)C(F)(F)F
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C(F)(F)F)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C13H14ClF3N6O/c1-22-10(9(14)11(21-22)13(15,16)17)12(24)19-5-7-4-8-6-18-2-3-23(8)20-7/h4,18H,2-3,5-6H2,1H3,(H,19,24)
• InChIKey: UEQIXHSNHQUWTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.844854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2911265
• LogD (pH = 7.4): 0.37719536
• Log P: 0.8037969
• 摩尔折射率: 103.3708 cm^3
• 极化性: 29.6054 Å^3
• 极化表面积: 76.77 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: 4
• 质子供体: 2
• Log P: -0.09
• LOG S: -3.08
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 4