3-(1H-indazol-7-yl)-1-methyl-1-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}urea

• ChemBase ID: 500357
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: C(=O)(Nc1c2[nH]ncc2ccc1)N(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: O=C(N(Cc1ccccc1CN1CCCC1)C)Nc1cccc2c1[nH]nc2
• InChI: InChI=1S/C21H25N5O/c1-25(21(27)23-19-10-6-9-16-13-22-24-20(16)19)14-17-7-2-3-8-18(17)15-26-11-4-5-12-26/h2-3,6-10,13H,4-5,11-12,14-15H2,1H3,(H,22,24)(H,23,27)
• InChIKey: FYAPWIVIMYFWDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indazol-7-yl)-1-methyl-1-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}urea
• IUPAC Traditional name: 3-(1H-indazol-7-yl)-1-methyl-1-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}urea
• Synonyms: N'-1H-indazol-7-yl-N-methyl-N-[2-(pyrrolidin-1-ylmethyl)benzyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.50042
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.49735087
• LogD (pH = 7.4): 1.0803778
• Log P: 2.555499
• Molar Refractivity: 110.1025 cm^3
• Polarizability: 42.113552 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.47
• LOG S: -3.96
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 5