1-phenyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 862608
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCc1nc2c(s1)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H19N5OS/c24-18(15-12-23(22-21-15)13-6-2-1-3-7-13)19-11-10-17-20-14-8-4-5-9-16(14)25-17/h1-3,6-7,12H,4-5,8-11H2,(H,19,24)
• InChIKey: ARDFBHVOENBMSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-phenyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-phenyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.633025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2896087
• LogD (pH = 7.4): 3.2903771
• Log P: 3.2904098
• 摩尔折射率: 97.2237 cm^3
• 极化性: 36.907146 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.61
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5