3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{2-[(4-fluorophenyl)formamido]ethyl}propanamide

• ChemBase编号: 609303
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: c1(c([nH]nc1C)C)CCC(=O)NCCNC(=O)c1ccc(cc1)F
• Canonical SMILES: O=C(CCc1c(C)[nH]nc1C)NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H21FN4O2/c1-11-15(12(2)22-21-11)7-8-16(23)19-9-10-20-17(24)13-3-5-14(18)6-4-13/h3-6H,7-10H2,1-2H3,(H,19,23)(H,20,24)(H,21,22)
• InChIKey: UCXWKRMQNFRNBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{2-[(4-fluorophenyl)formamido]ethyl}propanamide
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{2-[(4-fluorophenyl)formamido]ethyl}propanamide
• 别名: N-(2-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]amino}ethyl)-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.355326
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.122724
• LogD (pH = 7.4): 1.1261076
• Log P: 1.1261508
• 摩尔折射率: 90.3946 cm^3
• 极化性: 33.219852 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 1.77
• LOG S: -3.13
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7