N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-1,3-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 791922
• 分子式: C26H30FN3O3
• 平均质量: 451.5331032
• 单一同位素质量: 451.22712006
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C26H30FN3O3/c1-19-15-25(29(2)28-19)26(31)30(18-23-10-6-13-32-23)17-20-7-5-9-22(16-20)33-14-12-21-8-3-4-11-24(21)27/h3-5,7-9,11,15-16,23H,6,10,12-14,17-18H2,1-2H3
• InChIKey: IXLHZBLHMGOSCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-1,3-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-2,5-dimethyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
• 别名: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-1,3-dimethyl-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 极化性: 47.647987 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8915777
• LogD (pH = 7.4): 3.8916953
• Log P: 3.8916967
• 摩尔折射率: 137.2167 cm^3

Provided by Chembridge

• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 0
• Log P: 4.52
• LOG S: -6.13