N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

• ChemBase编号: 504299
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: c1(c2NCCCc2ccc1)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(c1cccc2c1NCCC2)NCCSc1cnn[nH]1
• InChI: InChI=1S/C14H17N5OS/c20-14(16-7-8-21-12-9-17-19-18-12)11-5-1-3-10-4-2-6-15-13(10)11/h1,3,5,9,15H,2,4,6-8H2,(H,16,20)(H,17,18,19)
• InChIKey: PZXDFCZYVBAOAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• IUPAC传统名: N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• 别名: N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

理论计算性质

JChem

• Acid pKa: 7.563891
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8325127
• LogD (pH = 7.4): 1.6180762
• Log P: 1.8376492
• 摩尔折射率: 86.4863 cm^3
• 极化性: 31.307623 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.55
• LOG S: -3.59
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5