5-{2-[2-(4-chloro-1-methyl-1H-indazol-3-yl)-1H-imidazol-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 428351
• Molecular Formular: C17H15ClN6O2
• Molecular Mass: 370.793
• Monoisotopic Mass: 370.09450143
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)c1n(ccn1)CCc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CCn1ccnc1c1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C17H15ClN6O2/c1-23-12-4-2-3-11(18)13(12)14(22-23)15-19-6-8-24(15)7-5-10-9-20-17(26)21-16(10)25/h2-4,6,8-9H,5,7H2,1H3,(H2,20,21,25,26)
• InChIKey: QRFHDUYZTKGUJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[2-(4-chloro-1-methyl-1H-indazol-3-yl)-1H-imidazol-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{2-[2-(4-chloro-1-methylindazol-3-yl)imidazol-1-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{2-[2-(4-chloro-1-methyl-1H-indazol-3-yl)-1H-imidazol-1-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.778884
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.522353
• LogD (pH = 7.4): 1.6035995
• Log P: 1.6065817
• Molar Refractivity: 117.2698 cm^3
• Polarizability: 37.81205 Å^3
• Polar Surface Area: 93.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.39
• LOG S: -3.09
• Polar Surface Area: 101.36 Å^2
• Rotatable Bonds: 4