N1-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-N4-(furan-2-ylmethyl)piperidine-1,4-dicarboxamide

• ChemBase编号: 324739
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(NC(=O)N2CCC(C(=O)NCc3occc3)CC2)c(c(nn1C)CC)CC
• Canonical SMILES: CCc1c(CC)nn(c1NC(=O)N1CCC(CC1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C20H29N5O3/c1-4-16-17(5-2)23-24(3)18(16)22-20(27)25-10-8-14(9-11-25)19(26)21-13-15-7-6-12-28-15/h6-7,12,14H,4-5,8-11,13H2,1-3H3,(H,21,26)(H,22,27)
• InChIKey: XBWMRYDEWQXKHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-N4-(furan-2-ylmethyl)piperidine-1,4-dicarboxamide
• IUPAC传统名: N1-(4,5-diethyl-2-methylpyrazol-3-yl)-N4-(furan-2-ylmethyl)piperidine-1,4-dicarboxamide
• 别名: N~1~-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-N~4~-(2-furylmethyl)piperidine-1,4-dicarboxamide

理论计算性质

JChem

• 极化性: 40.154907 Å^3
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.07917
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9059923
• LogD (pH = 7.4): 1.9063681
• Log P: 1.9063737
• 摩尔折射率: 118.5127 cm^3

Provided by Chembridge

• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.47