N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-4-(pyridin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 780214
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(NC(=O)N2CCN(c3ccncc3)CC2)c(c(nn1C)C)CC
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)N1CCN(CC1)c1ccncc1)C
• InChI: InChI=1S/C17H24N6O/c1-4-15-13(2)20-21(3)16(15)19-17(24)23-11-9-22(10-12-23)14-5-7-18-8-6-14/h5-8H,4,9-12H2,1-3H3,(H,19,24)
• InChIKey: MOEJSVMHDHGAIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-4-(pyridin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(4-ethyl-2,5-dimethylpyrazol-3-yl)-4-(pyridin-4-yl)piperazine-1-carboxamide
• 别名: N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-4-pyridin-4-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.748608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46842352
• LogD (pH = 7.4): 0.6172171
• Log P: 1.4518415
• 摩尔折射率: 106.1732 cm^3
• 极化性: 34.92217 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.61
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3