3-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-5-(2,4-difluorophenoxymethyl)-1H-pyrazole

• ChemBase编号: 408789
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: c1(C(=O)N2C(C=CC2)CCCC)n[nH]c(c1)COc1c(cc(cc1)F)F
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1n[nH]c(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C19H21F2N3O2/c1-2-3-5-15-6-4-9-24(15)19(25)17-11-14(22-23-17)12-26-18-8-7-13(20)10-16(18)21/h4,6-8,10-11,15H,2-3,5,9,12H2,1H3,(H,22,23)
• InChIKey: HUWOYIHCDWENSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-5-(2,4-difluorophenoxymethyl)-1H-pyrazole
• IUPAC传统名: 3-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-5-(2,4-difluorophenoxymethyl)-1H-pyrazole
• 别名: 3-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-5-[(2,4-difluorophenoxy)methyl]-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 10.069346
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9173923
• LogD (pH = 7.4): 3.9164987
• Log P: 3.917405
• 摩尔折射率: 96.1257 cm^3
• 极化性: 35.254547 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.89
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7