N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-1,3-dimethyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 694577
• 分子式: C27H27FN4O2
• 平均质量: 458.5272832
• 单一同位素质量: 458.21180434
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)c1cc(nn1C)C)Cc1ccncc1
• InChI: InChI=1S/C27H27FN4O2/c1-20-16-26(31(2)30-20)27(33)32(18-22-10-13-29-14-11-22)19-23-4-3-5-25(17-23)34-15-12-21-6-8-24(28)9-7-21/h3-11,13-14,16-17H,12,15,18-19H2,1-2H3
• InChIKey: SUUPFMUIXVUUMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-1,3-dimethyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-1,3-dimethyl-N-(4-pyridinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8701928
• LogD (pH = 7.4): 3.9782875
• Log P: 3.9799085
• 摩尔折射率: 141.4177 cm^3
• 极化性: 48.994167 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -6.36
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 9