N-[3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)carbamoyl}amino)-4-fluorophenyl]propanamide

• ChemBase编号: 750410
• 分子式: C18H22FN5O2
• 平均质量: 359.3979832
• 单一同位素质量: 359.17575319
• SMILES: C(=O)(Nc1cc(NC(=O)CC)ccc1F)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CCC(=O)Nc1ccc(c(c1)NC(=O)N(Cc1n[nH]c(c1)C1CC1)C)F
• InChI: InChI=1S/C18H22FN5O2/c1-3-17(25)20-12-6-7-14(19)16(8-12)21-18(26)24(2)10-13-9-15(23-22-13)11-4-5-11/h6-9,11H,3-5,10H2,1-2H3,(H,20,25)(H,21,26)(H,22,23)
• InChIKey: XESFOBWGDHBVIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)carbamoyl}amino)-4-fluorophenyl]propanamide
• IUPAC传统名: N-[3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)carbamoyl}amino)-4-fluorophenyl]propanamide
• 别名: N-[3-({[[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino]carbonyl}amino)-4-fluorophenyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.298936
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1390488
• LogD (pH = 7.4): 2.139117
• Log P: 2.1391706
• 摩尔折射率: 99.2183 cm^3
• 极化性: 35.75173 Å^3
• 极化表面积: 90.12 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: 3
• 质子供体: 3
• Log P: 2.13
• LOG S: -3.64
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6