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

• ChemBase编号: 374766
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C18H24N6O/c1-18(2,3)16(11-24-9-7-19-12-24)20-17(25)14-10-13(21-22-14)15-6-5-8-23(15)4/h5-10,12,16H,11H2,1-4H3,(H,20,25)(H,21,22)
• InChIKey: INEFDUHPLUCYSC-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-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.372973
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5858675
• LogD (pH = 7.4): 2.0458105
• Log P: 2.1173823
• 摩尔折射率: 97.6482 cm^3
• 极化性: 37.844116 Å^3
• 极化表面积: 80.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.48
• 极化表面积: 80.53 Å^2
• 可自由旋转的化学键: 6