N-[2-(1H-imidazol-4-yl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 532589
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C13H19N5O/c1-9(2)11-6-12(18(3)17-11)13(19)15-5-4-10-7-14-8-16-10/h6-9H,4-5H2,1-3H3,(H,14,16)(H,15,19)
• InChIKey: PWOXBKSQQGORDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.081934
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.094371885
• LogD (pH = 7.4): 0.6427759
• Log P: 0.69480336
• 摩尔折射率: 84.3515 cm^3
• 极化性: 27.29382 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.06
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5