N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 562431
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C(=O)(C(n1nccc1)CC)N(Cc1c(c(c(cn1)C)OC)C)C
• Canonical SMILES: CCC(C(=O)N(Cc1ncc(c(c1C)OC)C)C)n1cccn1
• InChI: InChI=1S/C17H24N4O2/c1-6-15(21-9-7-8-19-21)17(22)20(4)11-14-13(3)16(23-5)12(2)10-18-14/h7-10,15H,6,11H2,1-5H3
• InChIKey: QBQFDLLHUSMNGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-2-(pyrazol-1-yl)butanamide
• 别名: N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-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): 1.117373
• LogD (pH = 7.4): 2.0113168
• Log P: 2.0682294
• 摩尔折射率: 100.1586 cm^3
• 极化性: 34.13931 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.04
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6