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

• ChemBase编号: 714045
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2n(nc(c2)CC(C)C)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C19H30N6O2/c1-6-25-17(21-23(5)19(25)27)14-8-7-9-24(12-14)18(26)16-11-15(10-13(2)3)20-22(16)4/h11,13-14H,6-10,12H2,1-5H3
• InChIKey: YPSUNXNPPAJZKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: -1.11
• LOG S: -2.29

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8791741
• LogD (pH = 7.4): 1.8792577
• Log P: 1.8792586
• 摩尔折射率: 115.3705 cm^3
• 极化性: 39.095524 Å^3
• 极化表面积: 74.04 Å^2