3-(1H-indazol-7-yl)-1-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]urea

• ChemBase ID: 628811
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: C(=O)(Nc1c2[nH]ncc2ccc1)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(NC(=O)Nc1cccc2c1[nH]nc2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H23N5O/c1-14(12-25-10-9-15-5-2-3-6-17(15)13-25)22-20(26)23-18-8-4-7-16-11-21-24-19(16)18/h2-8,11,14H,9-10,12-13H2,1H3,(H,21,24)(H2,22,23,26)
• InChIKey: KFJWRJWJSMKTLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indazol-7-yl)-1-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]urea
• IUPAC Traditional name: 1-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-3-(1H-indazol-7-yl)urea
• Synonyms: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-N'-1H-indazol-7-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.491786
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.18179223
• LogD (pH = 7.4): 1.9425278
• Log P: 2.6237297
• Molar Refractivity: 104.8696 cm^3
• Polarizability: 40.19257 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.27
• LOG S: -4.54
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 4