N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 846779
• 分子式: C15H23N7OS2
• 平均质量: 381.51942
• 单一同位素质量: 381.14055039
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1nnn(c1)CCN1CCCCC1
• InChI: InChI=1S/C15H23N7OS2/c1-12-17-19-15(25-12)24-10-5-16-14(23)13-11-22(20-18-13)9-8-21-6-3-2-4-7-21/h11H,2-10H2,1H3,(H,16,23)
• InChIKey: NEYOBEPPFPDUJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.719641
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8419907
• LogD (pH = 7.4): -0.10784947
• Log P: 1.1020207
• 摩尔折射率: 113.3789 cm^3
• 极化性: 37.835495 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.4
• LOG S: -4.3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 8