{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)[2-(pyrrolidin-1-yl)ethyl]amine

• ChemBase编号: 347946
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN(CCN1CCCC1)C
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN(CCN1CCCC1)C)c1ccccc1
• InChI: InChI=1S/C24H30N4O/c1-26(15-16-27-13-6-7-14-27)18-21-19-28(22-10-4-3-5-11-22)25-24(21)20-9-8-12-23(17-20)29-2/h3-5,8-12,17,19H,6-7,13-16,18H2,1-2H3
• InChIKey: AEIKBEOKVFCLFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)[2-(pyrrolidin-1-yl)ethyl]amine
• IUPAC传统名: {[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)[2-(pyrrolidin-1-yl)ethyl]amine
• 别名: N-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-methyl-2-(1-pyrrolidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.69289696
• LogD (pH = 7.4): 2.1016936
• Log P: 4.3003073
• 摩尔折射率: 119.7499 cm^3
• 极化性: 48.040264 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.91
• LOG S: -3.46
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7