N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 426685
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: C(=O)(C(n1nccc1)CC)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)C(n1cccn1)CC)Cc1cnn(c1)C
• InChI: InChI=1S/C15H23N5O2/c1-4-14(20-7-5-6-16-20)15(21)19(8-9-22-3)12-13-10-17-18(2)11-13/h5-7,10-11,14H,4,8-9,12H2,1-3H3
• InChIKey: RZZXPPXQQGEDHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-2-(pyrazol-1-yl)butanamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7159581
• LogD (pH = 7.4): 0.7161407
• Log P: 0.716143
• 摩尔折射率: 106.239 cm^3
• 极化性: 31.955544 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.13
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 8