N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 334214
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(C(=O)NC(CN2Cc3c(CC2)cccc3)C)[nH]nnc1
• Canonical SMILES: CC(NC(=O)c1cnn[nH]1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C15H19N5O/c1-11(17-15(21)14-8-16-19-18-14)9-20-7-6-12-4-2-3-5-13(12)10-20/h2-5,8,11H,6-7,9-10H2,1H3,(H,17,21)(H,16,18,19)
• InChIKey: QQSVDWBFPQXCSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-3H-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-1-methylethyl]-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 5.9393635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0216848
• LogD (pH = 7.4): -0.48675516
• Log P: -0.5001157
• 摩尔折射率: 82.3151 cm^3
• 极化性: 30.467148 Å^3
• 极化表面积: 73.91 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: 0.89
• LOG S: -2.04
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4