3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylpropanamide

• ChemBase编号: 731071
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: n1[nH]c(c(c1CCC(=O)N(CC1(CC1)CO)C)C)C
• Canonical SMILES: OCC1(CC1)CN(C(=O)CCc1n[nH]c(c1C)C)C
• InChI: InChI=1S/C14H23N3O2/c1-10-11(2)15-16-12(10)4-5-13(19)17(3)8-14(9-18)6-7-14/h18H,4-9H2,1-3H3,(H,15,16)
• InChIKey: IDSMITLUCDKMRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylpropanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylpropanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.985758
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4646228
• LogD (pH = 7.4): 0.4648589
• Log P: 0.46486193
• 摩尔折射率: 75.1515 cm^3
• 极化性: 28.349916 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 0.23
• LOG S: -2.64
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6