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

• ChemBase编号: 707801
• 分子式: C11H14ClN5O
• 平均质量: 267.71476
• 单一同位素质量: 267.08868777
• SMILES: c1(c(cn(n1)CC)Cl)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: CCn1cc(c(n1)C(=O)NCCc1c[nH]cn1)Cl
• InChI: InChI=1S/C11H14ClN5O/c1-2-17-6-9(12)10(16-17)11(18)14-4-3-8-5-13-7-15-8/h5-7H,2-4H2,1H3,(H,13,15)(H,14,18)
• InChIKey: ZZRKZLVDDYXTGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.3779545
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.04248622
• LogD (pH = 7.4): 0.6945467
• Log P: 0.7466129
• 摩尔折射率: 79.8625 cm^3
• 极化性: 25.67552 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: -0.7
• LOG S: -1.86
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5