4-fluoro-N-{2-[(3-methyl-1-propyl-1H-pyrazol-4-yl)formamido]ethyl}benzamide

• ChemBase编号: 698096
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCCNC(=O)c1ccc(cc1)F
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCCNC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H21FN4O2/c1-3-10-22-11-15(12(2)21-22)17(24)20-9-8-19-16(23)13-4-6-14(18)7-5-13/h4-7,11H,3,8-10H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: BPCGXAKTRXNJHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{2-[(3-methyl-1-propyl-1H-pyrazol-4-yl)formamido]ethyl}benzamide
• IUPAC传统名: 4-fluoro-N-{2-[(3-methyl-1-propylpyrazol-4-yl)formamido]ethyl}benzamide
• 别名: N-{2-[(4-fluorobenzoyl)amino]ethyl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.457303
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.504726
• LogD (pH = 7.4): 1.5048599
• Log P: 1.504862
• 摩尔折射率: 101.0811 cm^3
• 极化性: 33.01794 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: 2.43
• LOG S: -3.7
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7