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

• ChemBase编号: 346695
• 分子式: C16H16ClN5O
• 平均质量: 329.78414
• 单一同位素质量: 329.10433784
• SMILES: c1(c(cn(n1)C)Cl)C(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: Cn1cc(c(n1)C(=O)NCCc1cnn(c1)c1ccccc1)Cl
• InChI: InChI=1S/C16H16ClN5O/c1-21-11-14(17)15(20-21)16(23)18-8-7-12-9-19-22(10-12)13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3,(H,18,23)
• InChIKey: QLEIKBKYCYSTDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.392673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5642295
• LogD (pH = 7.4): 2.5642304
• Log P: 2.56427
• 摩尔折射率: 101.0986 cm^3
• 极化性: 34.01562 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: 1.04
• LOG S: -2.49
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5