1-[(2-fluorophenyl)methyl]-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 493189
• 分子式: C22H24FN5O
• 平均质量: 393.4572632
• 单一同位素质量: 393.19648863
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)Cc1ccccc1F)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H24FN5O/c1-16(12-27-11-10-17-6-2-3-7-18(17)13-27)24-22(29)21-15-28(26-25-21)14-19-8-4-5-9-20(19)23/h2-9,15-16H,10-14H2,1H3,(H,24,29)
• InChIKey: NLMRTLOXNMPOKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-1-methylethyl]-1-(2-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.820966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4030898
• LogD (pH = 7.4): 3.0968988
• Log P: 3.547153
• 摩尔折射率: 122.1106 cm^3
• 极化性: 41.479847 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.86
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6