3-{2-[2-(2-methylphenyl)-1H-imidazol-1-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 842402
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: c1(n(ccn1)CCc1n[nH]c2c1CCCC2)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1nccn1CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H22N4/c1-14-6-2-3-7-15(14)19-20-11-13-23(19)12-10-18-16-8-4-5-9-17(16)21-22-18/h2-3,6-7,11,13H,4-5,8-10,12H2,1H3,(H,21,22)
• InChIKey: GMTFVSXQMXCWFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(2-methylphenyl)-1H-imidazol-1-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-{2-[2-(2-methylphenyl)imidazol-1-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole
• 别名: 3-{2-[2-(2-methylphenyl)-1H-imidazol-1-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 16.165619
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5778039
• LogD (pH = 7.4): 4.1582584
• Log P: 4.180133
• 摩尔折射率: 104.0432 cm^3
• 极化性: 35.593544 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.94
• LOG S: -4.8
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4