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

• ChemBase编号: 556321
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2n(nc(c2)C(C)C)CC)CC1)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)c1nn(c(=O)n1CC)C)C(C)C
• InChI: InChI=1S/C19H30N6O2/c1-6-24-17(21-22(5)19(24)27)14-8-10-23(11-9-14)18(26)16-12-15(13(3)4)20-25(16)7-2/h12-14H,6-11H2,1-5H3
• InChIKey: QGRLFIWFNFNPQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8914886
• LogD (pH = 7.4): 1.8915569
• Log P: 1.8915577
• 摩尔折射率: 115.698 cm^3
• 极化性: 39.09512 Å^3
• 极化表面积: 74.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.16
• LOG S: -2.25
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 5