N-(pyridin-4-ylmethyl)-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 542540
• 分子式: C16H12F3N7
• 平均质量: 359.3085896
• 单一同位素质量: 359.11062808
• SMILES: c1(nc(n[nH]1)c1c2c(nc(c1)NCc1ccncc1)[nH]cc2)C(F)(F)F
• Canonical SMILES: FC(c1[nH]nc(n1)c1cc(NCc2ccncc2)nc2c1cc[nH]2)(F)F
• InChI: InChI=1S/C16H12F3N7/c17-16(18,19)15-24-14(25-26-15)11-7-12(23-13-10(11)3-6-21-13)22-8-9-1-4-20-5-2-9/h1-7H,8H2,(H2,21,22,23)(H,24,25,26)
• InChIKey: NKLXYHMTCIDPAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-4-ylmethyl)-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-(pyridin-4-ylmethyl)-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-(pyridin-4-ylmethyl)-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 6.8016133
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.0398948
• LogD (pH = 7.4): 2.5227807
• Log P: 3.0755992
• 摩尔折射率: 101.6267 cm^3
• 极化性: 32.92862 Å^3
• 极化表面积: 95.17 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: 4
• 质子供体: 3
• Log P: 2.47
• LOG S: -2.63
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 4