1-[(4-chlorophenyl)methyl]-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,2,3-triazole

• ChemBase编号: 592932
• 分子式: C17H15ClN4OS
• 平均质量: 358.8452
• 单一同位素质量: 358.0655098
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C17H15ClN4OS/c18-14-3-1-12(2-4-14)9-22-11-15(19-20-22)17(23)21-7-5-16-13(10-21)6-8-24-16/h1-4,6,8,11H,5,7,9-10H2
• InChIKey: ZHLFAICOURMVRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,2,3-triazole
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-4-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,2,3-triazole
• 别名: 5-{[1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7098334
• LogD (pH = 7.4): 3.7098336
• Log P: 3.7098336
• 摩尔折射率: 106.1581 cm^3
• 极化性: 35.412315 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.95
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3