N-cyclopentyl-N-{[4-(oxolan-3-yloxy)phenyl]methyl}-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 442903
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: c1(C(=O)N(Cc2ccc(OC3CCOC3)cc2)C2CCCC2)cc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccc(cc1)OC1COCC1)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C26H29N3O3/c30-26(25-16-24(27-28-25)20-6-2-1-3-7-20)29(21-8-4-5-9-21)17-19-10-12-22(13-11-19)32-23-14-15-31-18-23/h1-3,6-7,10-13,16,21,23H,4-5,8-9,14-15,17-18H2,(H,27,28)
• InChIKey: WBQUKQAJGUXOHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-(oxolan-3-yloxy)phenyl]methyl}-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopentyl-N-{[4-(oxolan-3-yloxy)phenyl]methyl}-5-phenyl-2H-pyrazole-3-carboxamide
• 别名: N-cyclopentyl-3-phenyl-N-[4-(tetrahydro-3-furanyloxy)benzyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.367998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.351153
• LogD (pH = 7.4): 4.346693
• Log P: 4.351229
• 摩尔折射率: 124.358 cm^3
• 极化性: 48.848763 Å^3
• 极化表面积: 67.45 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: 1
• Log P: 4.76
• LOG S: -6.09
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7