{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[3-(morpholin-4-yl)propyl]amine

• ChemBase编号: 778981
• 分子式: C19H27FN4O2
• 平均质量: 362.4416832
• 单一同位素质量: 362.21180434
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN(CCCN1CCOCC1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN(CCCN1CCOCC1)C
• InChI: InChI=1S/C19H27FN4O2/c1-23(6-3-7-24-8-10-26-11-9-24)14-15-13-21-22-19(15)17-5-4-16(25-2)12-18(17)20/h4-5,12-13H,3,6-11,14H2,1-2H3,(H,21,22)
• InChIKey: LSNJVJWQLMZDFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[3-(morpholin-4-yl)propyl]amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[3-(morpholin-4-yl)propyl]amine
• 别名: N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(4-morpholinyl)-1-propanamine

理论计算性质

JChem

• Acid pKa: 14.208227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6814905
• LogD (pH = 7.4): 0.20725285
• Log P: 2.0970368
• 摩尔折射率: 101.6909 cm^3
• 极化性: 39.84157 Å^3
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -1.17
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 7