2-{4-[3-(2-ethyl-1H-1,3-benzodiazol-1-yl)propanamido]-3,5-dimethyl-1H-pyrazol-1-yl}acetic acid

• ChemBase ID: 514315
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: n1(nc(c(c1C)NC(=O)CCn1c(nc2c1cccc2)CC)C)CC(=O)O
• Canonical SMILES: CCc1nc2c(n1CCC(=O)Nc1c(C)nn(c1C)CC(=O)O)cccc2
• InChI: InChI=1S/C19H23N5O3/c1-4-16-20-14-7-5-6-8-15(14)23(16)10-9-17(25)21-19-12(2)22-24(13(19)3)11-18(26)27/h5-8H,4,9-11H2,1-3H3,(H,21,25)(H,26,27)
• InChIKey: UMIUDOQEEUPPJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(2-ethyl-1H-1,3-benzodiazol-1-yl)propanamido]-3,5-dimethyl-1H-pyrazol-1-yl}acetic acid
• IUPAC Traditional name: {4-[3-(2-ethyl-1,3-benzodiazol-1-yl)propanamido]-3,5-dimethylpyrazol-1-yl}acetic acid
• Synonyms: (4-{[3-(2-ethyl-1H-benzimidazol-1-yl)propanoyl]amino}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6611624
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.011912153
• LogD (pH = 7.4): -1.1785909
• Log P: 0.06124243
• Molar Refractivity: 112.7233 cm^3
• Polarizability: 39.098854 Å^3
• Polar Surface Area: 102.04 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: 0.81
• LOG S: -2.58
• Polar Surface Area: 102.04 Å^2
• Rotatable Bonds: 7