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

• ChemBase编号: 412906
• 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)CCc2c(n(nc2C)C)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H30N6O2/c1-6-25-18(21-23(5)19(25)27)15-8-7-11-24(12-15)17(26)10-9-16-13(2)20-22(4)14(16)3/h15H,6-12H2,1-5H3
• InChIKey: RWGVWMDIMHCLIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{1-[3-(trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}-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): 1.1489112
• LogD (pH = 7.4): 1.1513976
• Log P: 1.1514293
• 摩尔折射率: 115.5186 cm^3
• 极化性: 39.22114 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: -0.35
• LOG S: -2.94
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 5