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

• ChemBase编号: 789469
• 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)CCCn2nc(cc2C)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C19H30N6O2/c1-5-24-18(21-22(4)19(24)27)16-8-11-23(12-9-16)17(26)7-6-10-25-15(3)13-14(2)20-25/h13,16H,5-12H2,1-4H3
• InChIKey: DLNYGKADIFDQPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]piperidin-4-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]piperidin-4-yl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]piperidin-4-yl}-4-ethyl-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): 0.9138034
• LogD (pH = 7.4): 0.9168235
• Log P: 0.9168622
• 摩尔折射率: 115.303 cm^3
• 极化性: 39.30073 Å^3
• 极化表面积: 74.04 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: 0
• Log P: -0.09
• LOG S: -3.16
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 6