(1H-indol-2-ylmethyl)({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 351213
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1(ncc(c1)CN(Cc1[nH]c2c(c1)cccc2)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H22N4O/c1-24(15-18-10-17-6-3-4-9-21(17)23-18)13-16-12-22-25(14-16)19-7-5-8-20(11-19)26-2/h3-12,14,23H,13,15H2,1-2H3
• InChIKey: MPOYNFLBRACGEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-indol-2-ylmethyl)({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: (1H-indol-2-ylmethyl)({[1-(3-methoxyphenyl)pyrazol-4-yl]methyl})methylamine
• 别名: (1H-indol-2-ylmethyl){[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 15.660715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5115707
• LogD (pH = 7.4): 3.1815133
• Log P: 3.586026
• 摩尔折射率: 105.0022 cm^3
• 极化性: 41.8528 Å^3
• 极化表面积: 46.08 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: 1
• Log P: 3.28
• LOG S: -3.52
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 6