N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-3-phenyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 624281
• 分子式: C31H26N4O4
• 平均质量: 518.56254
• 单一同位素质量: 518.19540533
• SMILES: c1(C(=O)N(Cc2cc(OCc3cc4c(OCO4)cc3)ccc2)Cc2ncccc2)cc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1)N(Cc1ccccn1)Cc1cccc(c1)OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H26N4O4/c36-31(28-17-27(33-34-28)24-8-2-1-3-9-24)35(19-25-10-4-5-14-32-25)18-22-7-6-11-26(15-22)37-20-23-12-13-29-30(16-23)39-21-38-29/h1-17H,18-21H2,(H,33,34)
• InChIKey: UOVXDMZBSUPURB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.365257
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.013545
• LogD (pH = 7.4): 5.0264883
• Log P: 5.03128
• 摩尔折射率: 146.6477 cm^3
• 极化性: 57.46717 Å^3
• 极化表面积: 89.57 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: 6
• 质子供体: 1
• Log P: 4.53
• LOG S: -7.09
• 极化表面积: 89.57 Å^2
• 可自由旋转的化学键: 9