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

• ChemBase编号: 566877
• 分子式: C14H26N4O2
• 平均质量: 282.38184
• 单一同位素质量: 282.20557609
• SMILES: c1(cn(nc1)C)CN(C(=O)CCCN(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)CCCN(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C14H26N4O2/c1-16(2)7-5-6-14(19)18(8-9-20-4)12-13-10-15-17(3)11-13/h10-11H,5-9,12H2,1-4H3
• InChIKey: NWULUENNKOMIOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4737172
• LogD (pH = 7.4): -2.2881198
• Log P: -0.0604061
• 摩尔折射率: 91.7022 cm^3
• 极化性: 30.74419 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.38
• LOG S: -1.58
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9