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

• ChemBase编号: 700443
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: c1(C(=O)N(C2CC2)Cc2ccc(OCC3CCC3)cc2)cc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C25H27N3O2/c29-25(24-15-23(26-27-24)20-7-2-1-3-8-20)28(21-11-12-21)16-18-9-13-22(14-10-18)30-17-19-5-4-6-19/h1-3,7-10,13-15,19,21H,4-6,11-12,16-17H2,(H,26,27)
• InChIKey: UNUNBYBINMMLJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.367996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7859354
• LogD (pH = 7.4): 4.7814755
• Log P: 4.786011
• 摩尔折射率: 118.0889 cm^3
• 极化性: 46.330387 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.43
• LOG S: -6.79
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8