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

• ChemBase编号: 791228
• 分子式: C15H23N7OS2
• 平均质量: 381.51942
• 单一同位素质量: 381.14055039
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C15H23N7OS2/c1-11-18-20-15(25-11)24-7-3-6-17-14(23)13-10-22(21-19-13)9-12-4-2-5-16-8-12/h10,12,16H,2-9H2,1H3,(H,17,23)
• InChIKey: YXKBNIGKMAKVQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.748653
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6362107
• LogD (pH = 7.4): -2.1645
• Log P: 0.4466966
• 摩尔折射率: 112.8048 cm^3
• 极化性: 37.835285 Å^3
• 极化表面积: 97.62 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: 6
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.31
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 8