1-(4-chloro-1-ethyl-1H-pyrazole-3-carbonyl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 599629
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: c1(c(cn(n1)CC)Cl)C(=O)N1CCC(C(=O)NCc2occc2)CC1
• Canonical SMILES: CCn1nc(c(c1)Cl)C(=O)N1CCC(CC1)C(=O)NCc1ccco1
• InChI: InChI=1S/C17H21ClN4O3/c1-2-22-11-14(18)15(20-22)17(24)21-7-5-12(6-8-21)16(23)19-10-13-4-3-9-25-13/h3-4,9,11-12H,2,5-8,10H2,1H3,(H,19,23)
• InChIKey: NFACZDMBQBXWIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1-ethyl-1H-pyrazole-3-carbonyl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(4-chloro-1-ethylpyrazole-3-carbonyl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[(4-chloro-1-ethyl-1H-pyrazol-3-yl)carbonyl]-N-(2-furylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.555225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3203648
• LogD (pH = 7.4): 1.3203624
• Log P: 1.3203651
• 摩尔折射率: 105.1189 cm^3
• 极化性: 35.43473 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: 0.35
• LOG S: -3.47
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 5