N-[2-(1H-imidazol-4-yl)ethyl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 784865
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C)C)NCCc1nc[nH]c1
• InChI: InChI=1S/C13H19N5O/c1-9-10(2)17-18(11(9)3)7-13(19)15-5-4-12-6-14-8-16-12/h6,8H,4-5,7H2,1-3H3,(H,14,16)(H,15,19)
• InChIKey: LZWISIFTKVMNJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.098071
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.72668517
• LogD (pH = 7.4): 0.012607991
• Log P: 0.06466324
• 摩尔折射率: 84.2919 cm^3
• 极化性: 27.423866 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: 0.21
• LOG S: -2.6
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5