1-[3-(azepan-1-yl)-2-hydroxypropyl]-3-(1H-indazol-6-yl)urea

• ChemBase ID: 632753
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: n1[nH]c2c(c1)ccc(c2)NC(=O)NCC(CN1CCCCCC1)O
• Canonical SMILES: OC(CN1CCCCCC1)CNC(=O)Nc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C17H25N5O2/c23-15(12-22-7-3-1-2-4-8-22)11-18-17(24)20-14-6-5-13-10-19-21-16(13)9-14/h5-6,9-10,15,23H,1-4,7-8,11-12H2,(H,19,21)(H2,18,20,24)
• InChIKey: UTUBIGZICOAOHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(azepan-1-yl)-2-hydroxypropyl]-3-(1H-indazol-6-yl)urea
• IUPAC Traditional name: 1-[3-(azepan-1-yl)-2-hydroxypropyl]-3-(1H-indazol-6-yl)urea
• Synonyms: N-(3-azepan-1-yl-2-hydroxypropyl)-N'-1H-indazol-6-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843749
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.1798646
• LogD (pH = 7.4): -0.6877651
• Log P: 1.1073929
• Molar Refractivity: 95.2341 cm^3
• Polarizability: 36.80062 Å^3
• Polar Surface Area: 93.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 2.92
• LOG S: -4.11
• Polar Surface Area: 93.28 Å^2
• Rotatable Bonds: 5