{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[(3-methyloxetan-3-yl)methyl]amine

• ChemBase编号: 766779
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(c(c[nH]n1)CNCC1(COC1)C)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CNCC1(C)COC1
• InChI: InChI=1S/C17H23N3O/c1-12-4-5-14(6-13(12)2)16-15(8-19-20-16)7-18-9-17(3)10-21-11-17/h4-6,8,18H,7,9-11H2,1-3H3,(H,19,20)
• InChIKey: GVWNNWFBLHBBHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[(3-methyloxetan-3-yl)methyl]amine
• IUPAC传统名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[(3-methyloxetan-3-yl)methyl]amine
• 别名: 1-[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-N-[(3-methyl-3-oxetanyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.5104685
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.057527225
• LogD (pH = 7.4): 1.0229372
• Log P: 3.1181624
• 摩尔折射率: 86.0216 cm^3
• 极化性: 34.185406 Å^3
• 极化表面积: 49.94 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: 2
• Log P: 2.01
• LOG S: -2.76
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 5