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

• ChemBase编号: 850521
• 分子式: C30H25FN4O2
• 平均质量: 492.5435032
• 单一同位素质量: 492.19615428
• SMILES: c1(C(=O)N(Cc2ncccc2)Cc2ccc(OCc3cc(F)ccc3)cc2)cc(n[nH]1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(C(=O)c1[nH]nc(c1)c1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C30H25FN4O2/c31-25-10-6-7-23(17-25)21-37-27-14-12-22(13-15-27)19-35(20-26-11-4-5-16-32-26)30(36)29-18-28(33-34-29)24-8-2-1-3-9-24/h1-18H,19-21H2,(H,33,34)
• InChIKey: NRQKZALMGKOCNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.365258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.5330133
• LogD (pH = 7.4): 5.5459566
• Log P: 5.5507483
• 摩尔折射率: 141.0972 cm^3
• 极化性: 54.65481 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.11
• LOG S: -8.01
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9