N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 369860
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c1(NC(=O)N2CCC(c3nc(n[nH]3)C)CC2)c(c(nn1C)CC)CC
• Canonical SMILES: CCc1c(CC)nn(c1NC(=O)N1CCC(CC1)c1[nH]nc(n1)C)C
• InChI: InChI=1S/C17H27N7O/c1-5-13-14(6-2)22-23(4)16(13)19-17(25)24-9-7-12(8-10-24)15-18-11(3)20-21-15/h12H,5-10H2,1-4H3,(H,19,25)(H,18,20,21)
• InChIKey: XAGLZBGVGOCOGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(4,5-diethyl-2-methylpyrazol-3-yl)-4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.136817
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1932704
• LogD (pH = 7.4): 2.186188
• Log P: 2.193859
• 摩尔折射率: 110.1312 cm^3
• 极化性: 36.078026 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.84
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4