N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 342849
• 分子式: C19H18FN5O2
• 平均质量: 367.3769232
• 单一同位素质量: 367.14445306
• SMILES: c1([nH]c(NC(=O)N2Cc3c(cc(cc3)OC)CC2)nn1)c1c(F)cccc1
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)C(=O)Nc1nnc([nH]1)c1ccccc1F
• InChI: InChI=1S/C19H18FN5O2/c1-27-14-7-6-13-11-25(9-8-12(13)10-14)19(26)22-18-21-17(23-24-18)15-4-2-3-5-16(15)20/h2-7,10H,8-9,11H2,1H3,(H2,21,22,23,24,26)
• InChIKey: IHHFZESVMYBARS-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]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-6-methoxy-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 7.3479147
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.698837
• LogD (pH = 7.4): 2.4321744
• Log P: 2.7042537
• 摩尔折射率: 111.7388 cm^3
• 极化性: 37.306034 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.4
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 3