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

• ChemBase编号: 598635
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: c1(c(c[nH]n1)CNCC1(c2ccccc2)CCOCC1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CNCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C24H29N3O/c1-18-8-9-20(14-19(18)2)23-21(16-26-27-23)15-25-17-24(10-12-28-13-11-24)22-6-4-3-5-7-22/h3-9,14,16,25H,10-13,15,17H2,1-2H3,(H,26,27)
• InChIKey: HSMQSQHPAVUQOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[(4-phenyloxan-4-yl)methyl]amine
• IUPAC传统名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[(4-phenyloxan-4-yl)methyl]amine
• 别名: 1-[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.510472
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.618001
• LogD (pH = 7.4): 2.4207673
• Log P: 4.829289
• 摩尔折射率: 115.6266 cm^3
• 极化性: 45.585293 Å^3
• 极化表面积: 49.94 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: 4.16
• LOG S: -4.47
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 6