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

• ChemBase编号: 853545
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: n1(c(=O)n(nc1C1CCN(Cc2n[nH]c(c2)CC(C)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C18H30N6O/c1-5-24-17(21-22(4)18(24)25)14-6-8-23(9-7-14)12-16-11-15(19-20-16)10-13(2)3/h11,13-14H,5-10,12H2,1-4H3,(H,19,20)
• InChIKey: NTOKBIPTFWFQDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31442913
• LogD (pH = 7.4): 1.9470831
• Log P: 2.294728
• 摩尔折射率: 100.035 cm^3
• 极化性: 37.82448 Å^3
• 极化表面积: 67.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.16
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 6