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

• ChemBase编号: 703299
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN(CC#C)CC=C
• Canonical SMILES: C=CCN(Cc1c[nH]nc1c1ccc2c(c1)ccc(c2)OC)CC#C
• InChI: InChI=1S/C21H21N3O/c1-4-10-24(11-5-2)15-19-14-22-23-21(19)18-7-6-17-13-20(25-3)9-8-16(17)12-18/h1,5-9,12-14H,2,10-11,15H2,3H3,(H,22,23)
• InChIKey: YRASOSXWMCSDSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine
• IUPAC传统名: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}(prop-2-en-1-yl)prop-2-yn-1-ylamine
• 别名: N-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-N-2-propyn-1-yl-2-propen-1-amine

理论计算性质

JChem

• Acid pKa: 14.459627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9464675
• LogD (pH = 7.4): 3.624355
• Log P: 4.0430408
• 摩尔折射率: 102.7086 cm^3
• 极化性: 41.332336 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.34
• LOG S: -2.89
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7