N-[2-(dimethylamino)ethyl]-4-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}morpholine-2-carboxamide

• ChemBase编号: 730950
• 分子式: C19H26FN5O2
• 平均质量: 375.4404432
• 单一同位素质量: 375.20705332
• SMILES: n1(ncc(c1)CN1CC(C(=O)NCCN(C)C)OCC1)c1c(F)cccc1
• Canonical SMILES: CN(CCNC(=O)C1OCCN(C1)Cc1cnn(c1)c1ccccc1F)C
• InChI: InChI=1S/C19H26FN5O2/c1-23(2)8-7-21-19(26)18-14-24(9-10-27-18)12-15-11-22-25(13-15)17-6-4-3-5-16(17)20/h3-6,11,13,18H,7-10,12,14H2,1-2H3,(H,21,26)
• InChIKey: LQONBSXXTJEEOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-4-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}morpholine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-4-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}morpholine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-4-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.66811
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5687044
• LogD (pH = 7.4): -0.11294296
• Log P: 1.0499802
• 摩尔折射率: 102.8212 cm^3
• 极化性: 39.714115 Å^3
• 极化表面积: 62.63 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: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.48
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7