(2E)-N-(3-hydroxy-3-methylbutyl)-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enamide

• ChemBase编号: 858976
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: n1n(cc(/C=C/C(=O)N(CCC(O)(C)C)C)c1)C
• Canonical SMILES: O=C(N(CCC(O)(C)C)C)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C13H21N3O2/c1-13(2,18)7-8-15(3)12(17)6-5-11-9-14-16(4)10-11/h5-6,9-10,18H,7-8H2,1-4H3/b6-5+
• InChIKey: RTFMOKKJKFRIBC-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-(3-hydroxy-3-methylbutyl)-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-(3-hydroxy-3-methylbutyl)-N-methyl-3-(1-methylpyrazol-4-yl)prop-2-enamide
• 别名: (2E)-N-(3-hydroxy-3-methylbutyl)-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)acrylamide

理论计算性质

JChem

• Acid pKa: 15.354308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2712953
• LogD (pH = 7.4): 0.27136436
• Log P: 0.27136526
• 摩尔折射率: 83.7936 cm^3
• 极化性: 27.137291 Å^3
• 极化表面积: 58.36 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: 1
• Log P: -0.22
• LOG S: -2.16
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5