N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-[(2-fluorophenyl)formamido]propanamide

• ChemBase编号: 568667
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: n1(nc(cc1C)C)C(CNC(=O)CCNC(=O)c1c(F)cccc1)C
• Canonical SMILES: O=C(NCC(n1nc(cc1C)C)C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C18H23FN4O2/c1-12-10-13(2)23(22-12)14(3)11-21-17(24)8-9-20-18(25)15-6-4-5-7-16(15)19/h4-7,10,14H,8-9,11H2,1-3H3,(H,20,25)(H,21,24)
• InChIKey: XQRKQKMCDMXIRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-[(2-fluorophenyl)formamido]propanamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(2-fluorophenyl)formamido]propanamide
• 别名: N-(3-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}-3-oxopropyl)-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.246366
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2962922
• LogD (pH = 7.4): 1.2990453
• Log P: 1.2990811
• 摩尔折射率: 104.9048 cm^3
• 极化性: 35.053802 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.11
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7