N-cyclopropyl-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 406999
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(OC(COC)C)ccc2)cc(n[nH]1)c1ccccc1
• Canonical SMILES: COCC(Oc1cccc(c1)CN(C(=O)c1[nH]nc(c1)c1ccccc1)C1CC1)C
• InChI: InChI=1S/C24H27N3O3/c1-17(16-29-2)30-21-10-6-7-18(13-21)15-27(20-11-12-20)24(28)23-14-22(25-26-23)19-8-4-3-5-9-19/h3-10,13-14,17,20H,11-12,15-16H2,1-2H3,(H,25,26)
• InChIKey: LMTCCVDFEFRTHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-5-phenyl-2H-pyrazole-3-carboxamide
• 别名: N-cyclopropyl-N-[3-(2-methoxy-1-methylethoxy)benzyl]-3-phenyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.367995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.930389
• LogD (pH = 7.4): 3.9259288
• Log P: 3.930465
• 摩尔折射率: 117.0082 cm^3
• 极化性: 45.8938 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.85
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8