3-{1-[1-(propan-2-yl)-1H-pyrazol-4-yl]-N-(pyridin-3-ylmethyl)formamido}propanoic acid

• ChemBase ID: 617945
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(C(=O)N(Cc2cnccc2)CCC(=O)O)cn(nc1)C(C)C
• Canonical SMILES: OC(=O)CCN(C(=O)c1cnn(c1)C(C)C)Cc1cccnc1
• InChI: InChI=1S/C16H20N4O3/c1-12(2)20-11-14(9-18-20)16(23)19(7-5-15(21)22)10-13-4-3-6-17-8-13/h3-4,6,8-9,11-12H,5,7,10H2,1-2H3,(H,21,22)
• InChIKey: IQDFRPKXVFNZEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(propan-2-yl)-1H-pyrazol-4-yl]-N-(pyridin-3-ylmethyl)formamido}propanoic acid
• IUPAC Traditional name: 3-[1-(1-isopropylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)formamido]propanoic acid
• Synonyms: N-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-N-(3-pyridinylmethyl)-beta-alanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5595305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.990494
• LogD (pH = 7.4): -2.5243201
• Log P: -0.30678713
• Molar Refractivity: 96.2403 cm^3
• Polarizability: 32.039604 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.23
• LOG S: -1.32
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 7