3-[(4-fluorophenyl)formamido]-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]propanamide

• ChemBase编号: 415946
• 分子式: C17H21FN4O3
• 平均质量: 348.3720432
• 单一同位素质量: 348.15976877
• SMILES: c1(n(ncc1)C)C(NC(=O)CCNC(=O)c1ccc(cc1)F)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H21FN4O3/c1-22-15(7-10-20-22)14(11-25-2)21-16(23)8-9-19-17(24)12-3-5-13(18)6-4-12/h3-7,10,14H,8-9,11H2,1-2H3,(H,19,24)(H,21,23)
• InChIKey: DSFVCAFLQSLSLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)formamido]-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]propanamide
• IUPAC传统名: 3-[(4-fluorophenyl)formamido]-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]propanamide
• 别名: 4-fluoro-N-(3-{[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}-3-oxopropyl)benzamide

理论计算性质

JChem

• Acid pKa: 11.939313
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4070184
• LogD (pH = 7.4): 0.40710708
• Log P: 0.40711948
• 摩尔折射率: 101.8596 cm^3
• 极化性: 34.028503 Å^3
• 极化表面积: 85.25 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: 4
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.24
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8