{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(1-methylpyrrolidin-2-yl)methyl]amine

• ChemBase编号: 327445
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN(CC1N(CCC1)C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN(CC1CCCN1C)C
• InChI: InChI=1S/C22H28N4O/c1-25(15-20-5-4-10-26(20)2)14-19-13-23-24-22(19)18-7-6-17-12-21(27-3)9-8-16(17)11-18/h6-9,11-13,20H,4-5,10,14-15H2,1-3H3,(H,23,24)
• InChIKey: NOGASNABZBYSPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(1-methylpyrrolidin-2-yl)methyl]amine
• IUPAC传统名: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(1-methylpyrrolidin-2-yl)methyl]amine
• 别名: 1-[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]-N-methyl-N-[(1-methyl-2-pyrrolidinyl)methyl]methanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -1.68
• 极化表面积: 44.39 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.46017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23520607
• LogD (pH = 7.4): 1.2701539
• Log P: 3.5679169
• 摩尔折射率: 111.196 cm^3
• 极化性: 45.285816 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 6