N1-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-4-(piperidin-1-yl)piperidine-1,4-dicarboxamide

• ChemBase编号: 452287
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: c1(NC(=O)N2CCC(N3CCCCC3)(C(=O)N)CC2)c(c(nn1C)C)CC
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)N1CCC(CC1)(C(=O)N)N1CCCCC1)C
• InChI: InChI=1S/C19H32N6O2/c1-4-15-14(2)22-23(3)16(15)21-18(27)24-12-8-19(9-13-24,17(20)26)25-10-6-5-7-11-25/h4-13H2,1-3H3,(H2,20,26)(H,21,27)
• InChIKey: WUWQKTCNVYOFBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-4-(piperidin-1-yl)piperidine-1,4-dicarboxamide
• IUPAC传统名: N1-(4-ethyl-2,5-dimethylpyrazol-3-yl)-4-(piperidin-1-yl)piperidine-1,4-dicarboxamide
• 别名: N~1~'-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-1,4'-bipiperidine-1',4'-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.751919
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8167464
• LogD (pH = 7.4): -0.04663663
• Log P: 0.70763415
• 摩尔折射率: 117.3212 cm^3
• 极化性: 40.00261 Å^3
• 极化表面积: 96.49 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: 1.34
• LOG S: -3.09
• 极化表面积: 96.49 Å^2
• 可自由旋转的化学键: 4