2-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 749638
• 分子式: C21H23N3
• 平均质量: 317.42742
• 单一同位素质量: 317.18919775
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H23N3/c1-15-7-8-18(11-16(15)2)21-20(12-22-23-21)14-24-10-9-17-5-3-4-6-19(17)13-24/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,22,23)
• InChIKey: UTBZJKFRIFPHPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 14.508132
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7814462
• LogD (pH = 7.4): 4.5086174
• Log P: 5.0431066
• 摩尔折射率: 101.0569 cm^3
• 极化性: 39.403427 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.87
• LOG S: -3.78
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3