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

• ChemBase编号: 671297
• 分子式: C18H15FN4OS
• 平均质量: 354.4013032
• 单一同位素质量: 354.09506034
• SMILES: s1c(NC(=O)N2Cc3c(CC2)cccc3)nnc1c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nnc(s1)NC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H15FN4OS/c19-15-7-5-13(6-8-15)16-21-22-17(25-16)20-18(24)23-10-9-12-3-1-2-4-14(12)11-23/h1-8H,9-11H2,(H,20,22,24)
• InChIKey: AFGCBAQOSGORRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.26846
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7158854
• LogD (pH = 7.4): 3.7153344
• Log P: 3.7158928
• 摩尔折射率: 107.4358 cm^3
• 极化性: 35.77221 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 3.34
• LOG S: -4.64
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2