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

• ChemBase编号: 858596
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCC(Cc2n(c(=O)n(n2)C)CC)CC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCC(CC1)Cc1nn(c(=O)n1CC)C
• InChI: InChI=1S/C18H28N6O2/c1-5-14-12(3)16(20-19-14)17(25)23-9-7-13(8-10-23)11-15-21-22(4)18(26)24(15)6-2/h13H,5-11H2,1-4H3,(H,19,20)
• InChIKey: MRZMPPNPTJHHPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.712086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5699965
• LogD (pH = 7.4): 1.5700881
• Log P: 1.5701103
• 摩尔折射率: 100.7752 cm^3
• 极化性: 37.265934 Å^3
• 极化表面积: 84.9 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: -1.15
• LOG S: -2.16
• 极化表面积: 88.81 Å^2