1-ethyl-N-[1-(methoxymethyl)cyclopentyl]-3-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 863350
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c1(C(=O)NC2(COC)CCCC2)c(nn(c1)CC)C
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1cn(nc1C)CC
• InChI: InChI=1S/C14H23N3O2/c1-4-17-9-12(11(2)16-17)13(18)15-14(10-19-3)7-5-6-8-14/h9H,4-8,10H2,1-3H3,(H,15,18)
• InChIKey: YVTOOESXTZFRST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[1-(methoxymethyl)cyclopentyl]-3-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-[1-(methoxymethyl)cyclopentyl]-3-methylpyrazole-4-carboxamide
• 别名: 1-ethyl-N-[1-(methoxymethyl)cyclopentyl]-3-methyl-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.1949593
• LogD (pH = 7.4): 1.1950935
• Log P: 1.1950954
• 摩尔折射率: 85.6229 cm^3
• 极化性: 28.211601 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.683593
• 质子受体: 3