N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 590177
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: C(=O)(C(n1nccc1)CC)N(CCn1c(ncc1)C)C
• Canonical SMILES: CCC(C(=O)N(CCn1ccnc1C)C)n1cccn1
• InChI: InChI=1S/C14H21N5O/c1-4-13(19-8-5-6-16-19)14(20)17(3)10-11-18-9-7-15-12(18)2/h5-9,13H,4,10-11H2,1-3H3
• InChIKey: DIQDAGNFSSZQJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-2-(pyrazol-1-yl)butanamide
• 别名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.37101728
• LogD (pH = 7.4): 0.39942837
• Log P: 0.640777
• 摩尔折射率: 88.0607 cm^3
• 极化性: 29.41664 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 0.18
• LOG S: -2.67
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6