1-cyclohexyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 776410
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCc1nc2c(s1)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H23N5OS/c23-17(14-11-22(21-20-14)12-6-2-1-3-7-12)18-10-16-19-13-8-4-5-9-15(13)24-16/h11-12H,1-10H2,(H,18,23)
• InChIKey: QGLSRNQHKNQLDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.465122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1942978
• LogD (pH = 7.4): 3.194671
• Log P: 3.1947093
• 摩尔折射率: 104.0802 cm^3
• 极化性: 35.082687 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.82
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4