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

• ChemBase编号: 364521
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2c(n(nc2C)C(C)C)C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)Cc2c(C)nn(c2C)C(C)C)nn(c1=O)C
• InChI: InChI=1S/C20H34N6O/c1-7-25-19(22-23(6)20(25)27)12-17-8-10-24(11-9-17)13-18-15(4)21-26(14(2)3)16(18)5/h14,17H,7-13H2,1-6H3
• InChIKey: LFWRBAJUCKRPKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)methyl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-({1-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}methyl)-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-({1-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}methyl)-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): -0.8385483
• LogD (pH = 7.4): 0.871645
• Log P: 2.1761765
• 摩尔折射率: 120.4336 cm^3
• 极化性: 41.34342 Å^3
• 极化表面积: 56.97 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: 2.1
• LOG S: -3.72
• 极化表面积: 60.88 Å^2
• 可自由旋转的化学键: 6