4-ethyl-1-methyl-3-(1-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 453214
• 分子式: C15H23N7O2S
• 平均质量: 365.45382
• 单一同位素质量: 365.16339401
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)CSc2n(cnn2)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)CSc1nncn1C
• InChI: InChI=1S/C15H23N7O2S/c1-4-22-13(18-20(3)15(22)24)11-6-5-7-21(8-11)12(23)9-25-14-17-16-10-19(14)2/h10-11H,4-9H2,1-3H3
• InChIKey: UJTDNYIQBJMAOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.73395
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.06593222
• LogD (pH = 7.4): -0.0658098
• Log P: -0.06580824
• 摩尔折射率: 97.4975 cm^3
• 极化性: 36.12183 Å^3
• 极化表面积: 86.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.09
• LOG S: -2.24
• 极化表面积: 90.84 Å^2
• 可自由旋转的化学键: 5