3-(1-methyl-1H-indazol-5-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-4-ylmethyl)urea

• ChemBase ID: 624475
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: C(=O)(N(C[C@H]1NC(=O)CC1)Cc1ccncc1)Nc1cc2c(n(nc2)C)cc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)Nc1ccc2c(c1)cnn2C)Cc1ccncc1
• InChI: InChI=1S/C20H22N6O2/c1-25-18-4-2-16(10-15(18)11-22-25)24-20(28)26(12-14-6-8-21-9-7-14)13-17-3-5-19(27)23-17/h2,4,6-11,17H,3,5,12-13H2,1H3,(H,23,27)(H,24,28)/t17-/m0/s1
• InChIKey: WYPMEGFRSAGMCS-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-indazol-5-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-4-ylmethyl)urea
• IUPAC Traditional name: 3-(1-methylindazol-5-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-4-ylmethyl)urea
• Synonyms: N'-(1-methyl-1H-indazol-5-yl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.047643
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4773278
• LogD (pH = 7.4): 0.58531374
• Log P: 0.5869342
• Molar Refractivity: 117.037 cm^3
• Polarizability: 40.79339 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.77
• LOG S: -1.31
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5