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

• ChemBase编号: 336304
• 分子式: C15H22ClN5O
• 平均质量: 323.82108
• 单一同位素质量: 323.15128803
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCn1nc(c(c1C)Cl)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCCn1nc(c(c1C)Cl)C)C
• InChI: InChI=1S/C15H22ClN5O/c1-5-6-12-9-13(20(4)19-12)15(22)17-7-8-21-11(3)14(16)10(2)18-21/h9H,5-8H2,1-4H3,(H,17,22)
• InChIKey: KWLRZDXFHHIDCU-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-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.422162
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8358291
• LogD (pH = 7.4): 1.8364472
• Log P: 1.8364551
• 摩尔折射率: 110.1718 cm^3
• 极化性: 32.742012 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: 2.26
• LOG S: -3.49
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6