3-ethyl-N-[1-(methoxymethyl)cyclopentyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 766915
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1([nH]nc(c1)CC)C(=O)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1[nH]nc(c1)CC
• InChI: InChI=1S/C13H21N3O2/c1-3-10-8-11(16-15-10)12(17)14-13(9-18-2)6-4-5-7-13/h8H,3-7,9H2,1-2H3,(H,14,17)(H,15,16)
• InChIKey: FVQBJSYQCZNJPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[1-(methoxymethyl)cyclopentyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-N-[1-(methoxymethyl)cyclopentyl]-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-N-[1-(methoxymethyl)cyclopentyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.805031
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3349954
• LogD (pH = 7.4): 1.3334829
• Log P: 1.3351483
• 摩尔折射率: 70.1627 cm^3
• 极化性: 26.456295 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 0.56
• LOG S: -1.51
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5