5-(2-methoxyphenoxymethyl)-3-(2-methylpyrrolidine-1-carbonyl)-1H-pyrazole

• ChemBase编号: 781923
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(C(=O)N2C(CCC2)C)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CCCC1C
• InChI: InChI=1S/C17H21N3O3/c1-12-6-5-9-20(12)17(21)14-10-13(18-19-14)11-23-16-8-4-3-7-15(16)22-2/h3-4,7-8,10,12H,5-6,9,11H2,1-2H3,(H,18,19)
• InChIKey: DHWSSTFGLRVRBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyphenoxymethyl)-3-(2-methylpyrrolidine-1-carbonyl)-1H-pyrazole
• IUPAC传统名: 3-(2-methoxyphenoxymethyl)-5-(2-methylpyrrolidine-1-carbonyl)-2H-pyrazole
• 别名: 5-[(2-methoxyphenoxy)methyl]-3-[(2-methylpyrrolidin-1-yl)carbonyl]-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 10.080017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1127644
• LogD (pH = 7.4): 2.1118925
• Log P: 2.1127768
• 摩尔折射率: 87.6215 cm^3
• 极化性: 33.10285 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.06
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5