N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 827766
• 分子式: C18H16FN5O
• 平均质量: 337.3509432
• 单一同位素质量: 337.13388838
• SMILES: c1([nH]c(NC(=O)N2Cc3c(CC2)cccc3)nn1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)Nc1nnc([nH]1)c1ccccc1F
• InChI: InChI=1S/C18H16FN5O/c19-15-8-4-3-7-14(15)16-20-17(23-22-16)21-18(25)24-10-9-12-5-1-2-6-13(12)11-24/h1-8H,9-11H2,(H2,20,21,22,23,25)
• InChIKey: YKTKOZHKAXVIJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 7.3479147
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8565083
• LogD (pH = 7.4): 2.5898457
• Log P: 2.861925
• 摩尔折射率: 105.2756 cm^3
• 极化性: 34.770382 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.25
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2