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

• ChemBase编号: 433751
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN(CCCCN1CCOCC1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN(CCCCN1CCOCC1)C
• InChI: InChI=1S/C24H32N4O2/c1-27(9-3-4-10-28-11-13-30-14-12-28)18-22-17-25-26-24(22)21-6-5-20-16-23(29-2)8-7-19(20)15-21/h5-8,15-17H,3-4,9-14,18H2,1-2H3,(H,25,26)
• InChIKey: GIKZUYTWPBJYLA-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)[4-(morpholin-4-yl)butyl]amine
• IUPAC传统名: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)[4-(morpholin-4-yl)butyl]amine
• 别名: N-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-(4-morpholinyl)-1-butanamine

理论计算性质

JChem

• Acid pKa: 14.460176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9512388
• LogD (pH = 7.4): 1.1158981
• Log P: 3.4611742
• 摩尔折射率: 122.5693 cm^3
• 极化性: 49.619102 Å^3
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -2.31
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 8