4-chloro-N-[1-(methoxymethyl)cyclopentyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 471673
• 分子式: C13H20ClN3O2
• 平均质量: 285.7698
• 单一同位素质量: 285.12440458
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1n(C)nc(c1Cl)C
• InChI: InChI=1S/C13H20ClN3O2/c1-9-10(14)11(17(2)16-9)12(18)15-13(8-19-3)6-4-5-7-13/h4-8H2,1-3H3,(H,15,18)
• InChIKey: MIJZHAKMYVNFIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[1-(methoxymethyl)cyclopentyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-[1-(methoxymethyl)cyclopentyl]-2,5-dimethylpyrazole-3-carboxamide
• 别名: 4-chloro-N-[1-(methoxymethyl)cyclopentyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5631695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3623098
• LogD (pH = 7.4): 1.3623327
• Log P: 1.3623333
• 摩尔折射率: 85.5566 cm^3
• 极化性: 28.342937 Å^3
• 极化表面积: 56.15 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: 0.74
• LOG S: -1.92
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4