N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 748300
• 分子式: C25H28FN3O2
• 平均质量: 421.5071232
• 单一同位素质量: 421.21655537
• SMILES: c1(C(=O)N(Cc2cc(OCc3ccc(F)cc3)ccc2)C2CCCC2)n(nc(c1)C)C
• Canonical SMILES: Fc1ccc(cc1)COc1cccc(c1)CN(C(=O)c1cc(nn1C)C)C1CCCC1
• InChI: InChI=1S/C25H28FN3O2/c1-18-14-24(28(2)27-18)25(30)29(22-7-3-4-8-22)16-20-6-5-9-23(15-20)31-17-19-10-12-21(26)13-11-19/h5-6,9-15,22H,3-4,7-8,16-17H2,1-2H3
• InChIKey: XPTMJMZCGURUPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-cyclopentyl-N-{3-[(4-fluorobenzyl)oxy]benzyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5390296
• LogD (pH = 7.4): 4.539147
• Log P: 4.5391483
• 摩尔折射率: 130.6202 cm^3
• 极化性: 45.172485 Å^3
• 极化表面积: 47.36 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: 4
• 质子供体: 0
• Log P: 4.93
• LOG S: -7.01
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7