N-(furan-2-ylmethyl)-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide

• ChemBase编号: 776572
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC(C(=O)NCc2occc2)CC1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N1CCC(CC1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C19H26N4O3/c1-13(2)16-11-17(22(3)21-16)19(25)23-8-6-14(7-9-23)18(24)20-12-15-5-4-10-26-15/h4-5,10-11,13-14H,6-9,12H2,1-3H3,(H,20,24)
• InChIKey: AIBUXUIGHSBWRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-1-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperidine-4-carboxamide
• 别名: N-(2-furylmethyl)-1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.277407
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2684815
• LogD (pH = 7.4): 1.2685541
• Log P: 1.2685555
• 摩尔折射率: 109.6079 cm^3
• 极化性: 37.051296 Å^3
• 极化表面积: 80.37 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: 0.43
• LOG S: -2.18
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 5