methyl[3-(morpholin-4-yl)propyl]{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 608994
• 分子式: C21H32N4O4
• 平均质量: 404.50318
• 单一同位素质量: 404.24235552
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN(CCCN1CCOCC1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN(CCCN1CCOCC1)C
• InChI: InChI=1S/C21H32N4O4/c1-24(6-5-7-25-8-10-29-11-9-25)15-17-14-22-23-20(17)16-12-18(26-2)21(28-4)19(13-16)27-3/h12-14H,5-11,15H2,1-4H3,(H,22,23)
• InChIKey: BFOFBTVCPAQUDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(morpholin-4-yl)propyl]{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: methyl[3-(morpholin-4-yl)propyl]{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
• 别名: N-methyl-3-(4-morpholinyl)-N-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-propanamine

理论计算性质

JChem

• Acid pKa: 14.443917
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1419764
• LogD (pH = 7.4): -0.25615123
• Log P: 1.6389923
• 摩尔折射率: 114.4009 cm^3
• 极化性: 45.225376 Å^3
• 极化表面积: 72.08 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: 7
• 质子供体: 1
• Log P: 1.77
• LOG S: -0.33
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 7