N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 560041
• 分子式: C16H24ClN5O
• 平均质量: 337.84766
• 单一同位素质量: 337.16693809
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCCn1nc(c(c1C)Cl)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCCn1nc(c(c1C)Cl)C)C(C)C
• InChI: InChI=1S/C16H24ClN5O/c1-6-21-14(9-13(20-21)10(2)3)16(23)18-7-8-22-12(5)15(17)11(4)19-22/h9-10H,6-8H2,1-5H3,(H,18,23)
• InChIKey: HVCWKFSWZQWROC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.393675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2910757
• LogD (pH = 7.4): 2.291673
• Log P: 2.2916808
• 摩尔折射率: 114.8939 cm^3
• 极化性: 34.573673 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.88
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6