3-[1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 663961
• 分子式: C14H20N6O2S
• 平均质量: 336.4126
• 单一同位素质量: 336.13684491
• SMILES: c1(C(=O)N2CC(c3n(c(=O)[nH]n3)CC)CCC2)c(nc(s1)N)C
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)c1sc(nc1C)N
• InChI: InChI=1S/C14H20N6O2S/c1-3-20-11(17-18-14(20)22)9-5-4-6-19(7-9)12(21)10-8(2)16-13(15)23-10/h9H,3-7H2,1-2H3,(H2,15,16)(H,18,22)
• InChIKey: GZECHTWFDDBXLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-{1-[(2-amino-4-methyl-1,3-thiazol-5-yl)carbonyl]piperidin-3-yl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.133052
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5198003
• LogD (pH = 7.4): 0.5213826
• Log P: 0.5221541
• 摩尔折射率: 87.0826 cm^3
• 极化性: 32.18293 Å^3
• 极化表面积: 103.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.87
• LOG S: -1.37
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 3