N-cyclopropyl-N-{[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl}-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 844437
• 分子式: C27H26N4O3
• 平均质量: 454.52034
• 单一同位素质量: 454.20049071
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(OCc3ccncc3)c(cc2)OC)cc(n[nH]1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1OCc1ccncc1)CN(C(=O)c1[nH]nc(c1)c1ccccc1)C1CC1
• InChI: InChI=1S/C27H26N4O3/c1-33-25-10-7-20(15-26(25)34-18-19-11-13-28-14-12-19)17-31(22-8-9-22)27(32)24-16-23(29-30-24)21-5-3-2-4-6-21/h2-7,10-16,22H,8-9,17-18H2,1H3,(H,29,30)
• InChIKey: FSQHYPBYQCCZAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl}-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl}-5-phenyl-2H-pyrazole-3-carboxamide
• 别名: N-cyclopropyl-N-[4-methoxy-3-(4-pyridinylmethoxy)benzyl]-3-phenyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.368013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8056464
• LogD (pH = 7.4): 3.9039304
• Log P: 3.9099948
• 摩尔折射率: 130.4648 cm^3
• 极化性: 50.88599 Å^3
• 极化表面积: 80.34 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: 1
• Log P: 3.91
• LOG S: -6.2
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 8