2-[1-(3-fluorophenyl)-5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 371491
• 分子式: C19H18FN5O
• 平均质量: 351.3775232
• 单一同位素质量: 351.14953844
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc(F)ccc1)[C@@H]1NCc2c(C1)cccc2
• Canonical SMILES: NC(=O)Cc1nc(n(n1)c1cccc(c1)F)[C@@H]1NCc2c(C1)cccc2
• InChI: InChI=1S/C19H18FN5O/c20-14-6-3-7-15(9-14)25-19(23-18(24-25)10-17(21)26)16-8-12-4-1-2-5-13(12)11-22-16/h1-7,9,16,22H,8,10-11H2,(H2,21,26)/t16-/m1/s1
• InChIKey: VQRCFKIKEKGUEO-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-fluorophenyl)-5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(3-fluorophenyl)-5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(3-fluorophenyl)-5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.129099
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.315178
• LogD (pH = 7.4): 2.546727
• Log P: 2.6470993
• 摩尔折射率: 96.8434 cm^3
• 极化性: 36.90248 Å^3
• 极化表面积: 85.83 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: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.11
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4