N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 865669
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCCc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)CCNC(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C16H24N6OS/c1-12-11-24-15(19-12)5-8-18-16(23)14-10-22(21-20-14)9-6-13-4-2-3-7-17-13/h10-11,13,17H,2-9H2,1H3,(H,18,23)
• InChIKey: WBWQXEDKDVUIRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.748031
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3223922
• LogD (pH = 7.4): -1.9054193
• Log P: 0.7454803
• 摩尔折射率: 104.7624 cm^3
• 极化性: 35.573486 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.48
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7