N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

• ChemBase编号: 578866
• 分子式: C16H14F3N7
• 平均质量: 361.3244696
• 单一同位素质量: 361.12627814
• SMILES: n12c(nnc1CCC2)CNc1nc(c2cc(C(F)(F)F)ccc2)cnn1
• Canonical SMILES: FC(c1cccc(c1)c1cnnc(n1)NCc1nnc2n1CCC2)(F)F
• InChI: InChI=1S/C16H14F3N7/c17-16(18,19)11-4-1-3-10(7-11)12-8-21-25-15(22-12)20-9-14-24-23-13-5-2-6-26(13)14/h1,3-4,7-8H,2,5-6,9H2,(H,20,22,25)
• InChIKey: ZKMKBHDGBWVIBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• IUPAC传统名: N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 11.115646
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4244425
• LogD (pH = 7.4): 1.4248295
• Log P: 1.4249154
• 摩尔折射率: 92.8066 cm^3
• 极化性: 32.85453 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.18
• LOG S: -5.5
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4