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

• ChemBase编号: 473509
• 分子式: C15H24N6O3S
• 平均质量: 368.45446
• 单一同位素质量: 368.16305966
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1ncc(c1C)S(=O)(=O)N1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C15H24N6O3S/c1-4-20-14(17-18-15(20)22)12-6-8-19(9-7-12)25(23,24)13-10-16-21(5-2)11(13)3/h10,12H,4-9H2,1-3H3,(H,18,22)
• InChIKey: LRLSBYXSMJAKEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 36.099022 Å^3
• 极化表面积: 99.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.509676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32792613
• LogD (pH = 7.4): 0.32762802
• Log P: 0.32794002
• 摩尔折射率: 105.3601 cm^3

Provided by Chembridge

• 极化表面积: 105.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.89