(1H-indol-2-ylmethyl)({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 640098
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: n1(c(c(cn1)C(NCc1[nH]c2c(c1)cccc2)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H24N4O/c1-15(23-13-18-12-17-6-4-5-7-22(17)25-18)21-14-24-26(16(21)2)19-8-10-20(27-3)11-9-19/h4-12,14-15,23,25H,13H2,1-3H3
• InChIKey: IEEHBYXKZGYHIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-indol-2-ylmethyl)({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: (1H-indol-2-ylmethyl)({1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: (1H-indol-2-ylmethyl){1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amine

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.665526
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1822296
• LogD (pH = 7.4): 2.9049554
• Log P: 3.8191144
• 摩尔折射率: 109.276 cm^3
• 极化性: 43.612854 Å^3
• 极化表面积: 54.87 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 3.48
• LOG S: -5.14
• 极化表面积: 54.87 Å^2