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

• ChemBase编号: 577245
• 分子式: C14H20ClN5O
• 平均质量: 309.7945
• 单一同位素质量: 309.13563797
• SMILES: c1(C(=O)Nc2n(ncc2)C(C(C)C)C)n(ncc1Cl)CC
• Canonical SMILES: CCn1ncc(c1C(=O)Nc1ccnn1C(C(C)C)C)Cl
• InChI: InChI=1S/C14H20ClN5O/c1-5-19-13(11(15)8-17-19)14(21)18-12-6-7-16-20(12)10(4)9(2)3/h6-10H,5H2,1-4H3,(H,18,21)
• InChIKey: DITDLSNNQFZIIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-ethyl-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-2-ethyl-N-[2-(3-methylbutan-2-yl)pyrazol-3-yl]pyrazole-3-carboxamide
• 别名: 4-chloro-N-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]-1-ethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.841321
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.551805
• LogD (pH = 7.4): 2.5518713
• Log P: 2.5518737
• 摩尔折射率: 106.2455 cm^3
• 极化性: 31.25691 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 1.76
• LOG S: -2.96
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5