(2S)-2-{[(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)carbamoyl]amino}-3-phenylpropanamide

• ChemBase编号: 676491
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(c(c(nn1C)CC)CC)NC(=O)N[C@H](C(=O)N)Cc1ccccc1
• Canonical SMILES: CCc1c(CC)nn(c1NC(=O)N[C@H](C(=O)N)Cc1ccccc1)C
• InChI: InChI=1S/C18H25N5O2/c1-4-13-14(5-2)22-23(3)17(13)21-18(25)20-15(16(19)24)11-12-9-7-6-8-10-12/h6-10,15H,4-5,11H2,1-3H3,(H2,19,24)(H2,20,21,25)/t15-/m0/s1
• InChIKey: TTYSMJLISVNLRG-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)carbamoyl]amino}-3-phenylpropanamide
• IUPAC传统名: (2S)-2-{[(4,5-diethyl-2-methylpyrazol-3-yl)carbamoyl]amino}-3-phenylpropanamide
• 别名: N-{[(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)amino]carbonyl}-L-phenylalaninamide

理论计算性质

JChem

• Acid pKa: 13.794998
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3038821
• LogD (pH = 7.4): 2.3042603
• Log P: 2.3042653
• 摩尔折射率: 108.5314 cm^3
• 极化性: 36.620136 Å^3
• 极化表面积: 102.04 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: 2.63
• LOG S: -3.95
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 7