3-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-methylpropan-1-one

• ChemBase编号: 692519
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCC(c2c(cn[nH]2)CC)CC1)C
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)C(Cn1nc(nc1C)C)C
• InChI: InChI=1S/C18H28N6O/c1-5-15-10-19-21-17(15)16-6-8-23(9-7-16)18(25)12(2)11-24-14(4)20-13(3)22-24/h10,12,16H,5-9,11H2,1-4H3,(H,19,21)
• InChIKey: SPAVAHUARMMCRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-methylpropan-1-one
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-methylpropan-1-one
• 别名: 1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-4-(4-ethyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 15.280215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6132001
• LogD (pH = 7.4): 1.6142627
• Log P: 1.6142763
• 摩尔折射率: 110.2444 cm^3
• 极化性: 36.853466 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 1.45
• LOG S: -2.95
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5