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

• ChemBase编号: 367907
• 分子式: C11H16N6O
• 平均质量: 248.28434
• 单一同位素质量: 248.13855916
• SMILES: c1(cc([nH]n1)N)C(=O)NC(c1nc(c[nH]1)C)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C11H16N6O/c1-3-7(10-13-5-6(2)14-10)15-11(18)8-4-9(12)17-16-8/h4-5,7H,3H2,1-2H3,(H,13,14)(H,15,18)(H3,12,16,17)
• InChIKey: DRRXUEACEBAWGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.738384
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.68051594
• LogD (pH = 7.4): -0.11847443
• Log P: -0.1002121
• 摩尔折射率: 67.806 cm^3
• 极化性: 24.864714 Å^3
• 极化表面积: 112.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: -0.98
• LOG S: -1.49
• 极化表面积: 112.48 Å^2
• 可自由旋转的化学键: 4