N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 635602
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C20H25N5O2/c1-20(2,3)18(12-25-10-9-21-13-25)22-19(26)17-11-16(23-24-17)14-5-7-15(27-4)8-6-14/h5-11,13,18H,12H2,1-4H3,(H,22,26)(H,23,24)
• InChIKey: IVDMLLVSTRXIBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.455576
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2046337
• LogD (pH = 7.4): 2.6653547
• Log P: 2.7361498
• 摩尔折射率: 104.5784 cm^3
• 极化性: 40.895844 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 1.61
• LOG S: -3.25
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7