(2S)-3-(1H-indol-3-yl)-2-{[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}propanoic acid

• ChemBase编号: 614408
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H22N4O3/c1-11(2)15-9-17(23(3)22-15)18(24)21-16(19(25)26)8-12-10-20-14-7-5-4-6-13(12)14/h4-7,9-11,16,20H,8H2,1-3H3,(H,21,24)(H,25,26)/t16-/m0/s1
• InChIKey: NAFUSHXMWBSOKM-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(1H-indol-3-yl)-2-{[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}propanoic acid
• IUPAC传统名: (2S)-3-(1H-indol-3-yl)-2-[(5-isopropyl-2-methylpyrazol-3-yl)formamido]propanoic acid
• 别名: N-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-L-tryptophan

理论计算性质

JChem

• Acid pKa: 3.861144
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.92379457
• LogD (pH = 7.4): -0.66367173
• Log P: 2.5721517
• 摩尔折射率: 108.8909 cm^3
• 极化性: 38.012264 Å^3
• 极化表面积: 100.01 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: 4
• 质子供体: 3
• Log P: 1.35
• LOG S: -2.94
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 6