(2R)-2-[(3-methyl-1-propyl-1H-pyrazol-4-yl)formamido]-3-(pyridin-4-yl)propanoic acid

• ChemBase ID: 542351
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(C(=O)N[C@@H](C(=O)O)Cc2ccncc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N[C@@H](C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C16H20N4O3/c1-3-8-20-10-13(11(2)19-20)15(21)18-14(16(22)23)9-12-4-6-17-7-5-12/h4-7,10,14H,3,8-9H2,1-2H3,(H,18,21)(H,22,23)/t14-/m1/s1
• InChIKey: YXQVUBREKVVJLL-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(3-methyl-1-propyl-1H-pyrazol-4-yl)formamido]-3-(pyridin-4-yl)propanoic acid
• IUPAC Traditional name: (2R)-2-[(3-methyl-1-propylpyrazol-4-yl)formamido]-3-(pyridin-4-yl)propanoic acid
• Synonyms: N-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-(4-pyridinyl)-D-alanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3065562
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.71289784
• LogD (pH = 7.4): -2.2214575
• Log P: -0.15782005
• Molar Refractivity: 95.8412 cm^3
• Polarizability: 31.964485 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.74
• LOG S: -0.84
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 7