2-[(3-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase ID: 701485
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)c1cc(NCC(=O)O)ccc1)C
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H22N4O3/c1-11-15(12(2)21-20-11)7-4-8-18-17(24)13-5-3-6-14(9-13)19-10-16(22)23/h3,5-6,9,19H,4,7-8,10H2,1-2H3,(H,18,24)(H,20,21)(H,22,23)
• InChIKey: NWFTXFDEVSWYPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(3-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]carbamoyl}phenyl)amino]acetic acid
• Synonyms: {[3-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}carbonyl)phenyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2872305
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.62478495
• LogD (pH = 7.4): -2.147476
• Log P: 0.23187616
• Molar Refractivity: 93.7087 cm^3
• Polarizability: 33.98164 Å^3
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.95
• LOG S: -2.42
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 8