[4-({3-propyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}sulfonyl)phenyl]urea

• ChemBase ID: 562808
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S(=O)(=O)(N1Cc2c([nH]nc2CCC)CC1)c1ccc(NC(=O)N)cc1
• Canonical SMILES: CCCc1n[nH]c2c1CN(CC2)S(=O)(=O)c1ccc(cc1)NC(=O)N
• InChI: InChI=1S/C16H21N5O3S/c1-2-3-14-13-10-21(9-8-15(13)20-19-14)25(23,24)12-6-4-11(5-7-12)18-16(17)22/h4-7H,2-3,8-10H2,1H3,(H,19,20)(H3,17,18,22)
• InChIKey: MKCVFZVNMXKVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-({3-propyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}sulfonyl)phenyl]urea
• IUPAC Traditional name: 4-{3-propyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylsulfonyl}phenylurea
• Synonyms: N-{4-[(3-propyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)sulfonyl]phenyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.840626
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.96653116
• LogD (pH = 7.4): 0.9671047
• Log P: 0.9671135
• Molar Refractivity: 96.9659 cm^3
• Polarizability: 36.474045 Å^3
• Polar Surface Area: 121.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.83
• LOG S: -3.41
• Polar Surface Area: 121.18 Å^2
• Rotatable Bonds: 4