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

• ChemBase编号: 710404
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(CCCCN1CCOCC1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)CCCCN1CCOCC1
• InChI: InChI=1S/C26H34N4O2/c1-28(14-6-7-15-30-16-18-31-19-17-30)20-23-21-29(2)27-26(23)22-10-12-25(13-11-22)32-24-8-4-3-5-9-24/h3-5,8-13,21H,6-7,14-20H2,1-2H3
• InChIKey: KZGKJLOKJUTCIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl})[4-(morpholin-4-yl)butyl]amine
• IUPAC传统名: methyl({[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl})[4-(morpholin-4-yl)butyl]amine
• 别名: N-methyl-N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(4-morpholinyl)-1-butanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.15409
• LogD (pH = 7.4): 1.923343
• Log P: 4.253332
• 摩尔折射率: 141.1127 cm^3
• 极化性: 51.651054 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.52
• LOG S: -3.05
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 10