3-(2-fluorophenyl)-N-[1-(methoxymethyl)cyclopentyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 788974
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c1(c(c2c(F)cccc2)n[nH]c1)C(=O)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1c[nH]nc1c1ccccc1F
• InChI: InChI=1S/C17H20FN3O2/c1-23-11-17(8-4-5-9-17)20-16(22)13-10-19-21-15(13)12-6-2-3-7-14(12)18/h2-3,6-7,10H,4-5,8-9,11H2,1H3,(H,19,21)(H,20,22)
• InChIKey: IEMNXXQQSOVVQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-[1-(methoxymethyl)cyclopentyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-[1-(methoxymethyl)cyclopentyl]-1H-pyrazole-4-carboxamide
• 别名: 3-(2-fluorophenyl)-N-[1-(methoxymethyl)cyclopentyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.583809
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7586539
• LogD (pH = 7.4): 2.7316794
• Log P: 2.759019
• 摩尔折射率: 86.0474 cm^3
• 极化性: 33.4452 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: 2.63
• LOG S: -3.76
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5