N-(3-hydroxy-3-methylbutyl)-N-methyl-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 440952
• 分子式: C12H23N3O2
• 平均质量: 241.32992
• 单一同位素质量: 241.17902699
• SMILES: N1(N=C(CC1)C)CC(=O)N(CCC(O)(C)C)C
• Canonical SMILES: O=C(N(CCC(O)(C)C)C)CN1CCC(=N1)C
• InChI: InChI=1S/C12H23N3O2/c1-10-5-7-15(13-10)9-11(16)14(4)8-6-12(2,3)17/h17H,5-9H2,1-4H3
• InChIKey: PHNDQDAATYPSGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-methylbutyl)-N-methyl-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-(3-hydroxy-3-methylbutyl)-N-methyl-2-(3-methyl-4,5-dihydropyrazol-1-yl)acetamide
• 别名: N-(3-hydroxy-3-methylbutyl)-N-methyl-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.354217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9017411
• LogD (pH = 7.4): -0.8881957
• Log P: -0.8880202
• 摩尔折射率: 67.4005 cm^3
• 极化性: 26.096598 Å^3
• 极化表面积: 56.14 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: 4
• 质子供体: 1
• Log P: -1.96
• LOG S: -0.6
• 极化表面积: 56.14 Å^2
• 可自由旋转的化学键: 5