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

• ChemBase编号: 675741
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCC(Cc2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C19H30N6O2/c1-5-25-17(20-21-19(25)27)11-14-6-8-24(9-7-14)18(26)16-12-15(10-13(2)3)22-23(16)4/h12-14H,5-11H2,1-4H3,(H,21,27)
• InChIKey: HSRHAKXDGTZCNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.517706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6881881
• LogD (pH = 7.4): 1.6879694
• Log P: 1.6882766
• 摩尔折射率: 115.2029 cm^3
• 极化性: 39.095524 Å^3
• 极化表面积: 82.83 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: 2.03
• LOG S: -3.67
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 6