3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(1H-imidazol-4-yl)ethyl]propanamide

• ChemBase编号: 858833
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: n1[nH]c(c(c1CCC(=O)NCCc1nc[nH]c1)C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C13H19N5O/c1-9-10(2)17-18-12(9)3-4-13(19)15-6-5-11-7-14-8-16-11/h7-8H,3-6H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)
• InChIKey: WGVMEGJJLASZRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(1H-imidazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(1H-imidazol-4-yl)ethyl]propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(1H-imidazol-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.099158
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.50147235
• LogD (pH = 7.4): 0.23583671
• Log P: 0.28786662
• 摩尔折射率: 73.8846 cm^3
• 极化性: 27.501757 Å^3
• 极化表面积: 86.46 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: 3
• Log P: -0.11
• LOG S: -2.32
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 6