N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-ethyl-5-oxo-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]propanamide

• ChemBase编号: 662774
• 分子式: C16H25N7O2S
• 平均质量: 379.4804
• 单一同位素质量: 379.17904408
• SMILES: n1(c(=O)n(c(n1)C1CCNCC1)CC)C(C(=O)Nc1sc(nn1)CC)C
• Canonical SMILES: CCc1nnc(s1)NC(=O)C(n1nc(n(c1=O)CC)C1CCNCC1)C
• InChI: InChI=1S/C16H25N7O2S/c1-4-12-19-20-15(26-12)18-14(24)10(3)23-16(25)22(5-2)13(21-23)11-6-8-17-9-7-11/h10-11,17H,4-9H2,1-3H3,(H,18,20,24)
• InChIKey: MPDVQHPOOZWJQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-ethyl-5-oxo-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]propanamide
• IUPAC传统名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-ethyl-5-oxo-3-(piperidin-4-yl)-1,2,4-triazol-1-yl]propanamide
• 别名: 2-(4-ethyl-5-oxo-3-piperidin-4-yl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.469307
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1098642
• LogD (pH = 7.4): -1.449475
• Log P: 0.60124433
• 摩尔折射率: 100.8671 cm^3
• 极化性: 37.40864 Å^3
• 极化表面积: 102.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.95
• 极化表面积: 106.73 Å^2
• 可自由旋转的化学键: 6