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

• ChemBase编号: 861402
• 分子式: C15H23N7OS2
• 平均质量: 381.51942
• 单一同位素质量: 381.14055039
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C15H23N7OS2/c1-10-18-20-15(25-10)24-8-2-7-17-14(23)13-9-22(21-19-13)12-5-3-11(16)4-6-12/h9,11-12H,2-8,16H2,1H3,(H,17,23)/t11-,12+
• InChIKey: IVZBXCAJWQXQNT-TXEJJXNPSA-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-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.747612
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.273321
• LogD (pH = 7.4): -1.9851205
• Log P: 0.5839746
• 摩尔折射率: 112.2704 cm^3
• 极化性: 37.835155 Å^3
• 极化表面积: 111.61 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: 6
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.29
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 7