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

• ChemBase编号: 756504
• 分子式: C13H13ClF3N5
• 平均质量: 331.7240296
• 单一同位素质量: 331.08115778
• SMILES: n12nc(cc1CNCC2)CNc1c(C(F)(F)F)cc(cn1)Cl
• Canonical SMILES: Clc1cnc(c(c1)C(F)(F)F)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C13H13ClF3N5/c14-8-3-11(13(15,16)17)12(19-5-8)20-6-9-4-10-7-18-1-2-22(10)21-9/h3-5,18H,1-2,6-7H2,(H,19,20)
• InChIKey: VLNDGNSTGBAQRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.275951
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25497276
• LogD (pH = 7.4): 1.4186198
• Log P: 1.8453323
• 摩尔折射率: 89.3372 cm^3
• 极化性: 28.183567 Å^3
• 极化表面积: 54.77 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: 3
• 质子供体: 2
• Log P: 2.51
• LOG S: -2.75
• 极化表面积: 54.77 Å^2
• 可自由旋转的化学键: 4