1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-N-methylpiperidine-2-carboxamide

• ChemBase编号: 479618
• 分子式: C14H23ClN4O
• 平均质量: 298.81162
• 单一同位素质量: 298.15603906
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C(C(=O)NC)CCCC1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1c(CC)nn(c1Cl)C
• InChI: InChI=1S/C14H23ClN4O/c1-4-11-10(13(15)18(3)17-11)9-19-8-6-5-7-12(19)14(20)16-2/h12H,4-9H2,1-3H3,(H,16,20)
• InChIKey: AAAFUKURXRFWGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-N-methylpiperidine-2-carboxamide
• IUPAC传统名: 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-methylpiperidine-2-carboxamide
• 别名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-N-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.789474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5000512
• LogD (pH = 7.4): 1.409123
• Log P: 1.4505031
• 摩尔折射率: 92.2192 cm^3
• 极化性: 31.164665 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.23
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4