2-({3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)carbamoyl]phenyl}amino)acetic acid

• ChemBase ID: 430644
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)c1cc(NCC(=O)O)ccc1)C
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C18H22N4O3/c1-22(11-16-14-7-2-3-8-15(14)20-21-16)18(25)12-5-4-6-13(9-12)19-10-17(23)24/h4-6,9,19H,2-3,7-8,10-11H2,1H3,(H,20,21)(H,23,24)
• InChIKey: ICJOFMUHMXVAIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)carbamoyl]phenyl}amino)acetic acid
• IUPAC Traditional name: ({3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)carbamoyl]phenyl}amino)acetic acid
• Synonyms: [(3-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]carbonyl}phenyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5346918
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.16089533
• LogD (pH = 7.4): -1.6889237
• Log P: 0.81142074
• Molar Refractivity: 96.4997 cm^3
• Polarizability: 35.097504 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.52
• LOG S: -3.0
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 6