N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-(morpholin-4-yl)propanamide

• ChemBase编号: 860232
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: n1(c(c(cn1)C(NC(=O)CCN1CCOCC1)C)C)c1cc(F)ccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc(c1)F)C)CCN1CCOCC1
• InChI: InChI=1S/C19H25FN4O2/c1-14(22-19(25)6-7-23-8-10-26-11-9-23)18-13-21-24(15(18)2)17-5-3-4-16(20)12-17/h3-5,12-14H,6-11H2,1-2H3,(H,22,25)
• InChIKey: AQTPBUPSTHVQBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-(morpholin-4-yl)propanamide
• IUPAC传统名: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-3-(morpholin-4-yl)propanamide
• 别名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-morpholin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 14.79645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.069889754
• LogD (pH = 7.4): 1.4971293
• Log P: 1.6725284
• 摩尔折射率: 99.3247 cm^3
• 极化性: 38.102478 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.9
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6