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

• ChemBase编号: 421469
• 分子式: C15H21N7O3S
• 平均质量: 379.43734
• 单一同位素质量: 379.14265857
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)CCC(=O)Nc2scnn2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)CCC(=O)Nc1nncs1
• InChI: InChI=1S/C15H21N7O3S/c1-2-22-13(18-20-15(22)25)10-4-3-7-21(8-10)12(24)6-5-11(23)17-14-19-16-9-26-14/h9-10H,2-8H2,1H3,(H,20,25)(H,17,19,23)
• InChIKey: CYMPYABBHASMLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.923857
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.39150172
• LogD (pH = 7.4): -0.39269984
• Log P: -0.39148605
• 摩尔折射率: 96.6295 cm^3
• 极化性: 35.438618 Å^3
• 极化表面积: 119.89 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: -1.57
• LOG S: -1.94
• 极化表面积: 125.87 Å^2
• 可自由旋转的化学键: 6