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

• ChemBase编号: 527899
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2c(nc(s2)OC)C)CCC1)CC
• Canonical SMILES: COc1nc(c(s1)C(=O)N1CCCC(C1)c1nn(c(=O)n1CC)C)C
• InChI: InChI=1S/C16H23N5O3S/c1-5-21-13(18-19(3)16(21)23)11-7-6-8-20(9-11)14(22)12-10(2)17-15(24-4)25-12/h11H,5-9H2,1-4H3
• InChIKey: DJYOHBNXVWITEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4170848
• LogD (pH = 7.4): 1.4170848
• Log P: 1.4170848
• 摩尔折射率: 93.7421 cm^3
• 极化性: 35.41707 Å^3
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.28
• LOG S: -2.08
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 4