4-{[1-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}-N-ethylpiperidine-1-carboxamide

• ChemBase编号: 427970
• 分子式: C16H28ClN5O
• 平均质量: 341.87942
• 单一同位素质量: 341.19823822
• SMILES: n1(nc(c(c1C)Cl)C)CC(NC1CCN(C(=O)NCC)CC1)C
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC(Cn1nc(c(c1C)Cl)C)C
• InChI: InChI=1S/C16H28ClN5O/c1-5-18-16(23)21-8-6-14(7-9-21)19-11(2)10-22-13(4)15(17)12(3)20-22/h11,14,19H,5-10H2,1-4H3,(H,18,23)
• InChIKey: OQYUSZAVYGECGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}-N-ethylpiperidine-1-carboxamide
• IUPAC传统名: 4-{[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-yl]amino}-N-ethylpiperidine-1-carboxamide
• 别名: 4-{[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]amino}-N-ethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.43157
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3262296
• LogD (pH = 7.4): -1.5660344
• Log P: 0.8888926
• 摩尔折射率: 104.6949 cm^3
• 极化性: 35.90391 Å^3
• 极化表面积: 62.19 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: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.95
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5