3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-methyl-1-(2-methyl-5-sulfamoylphenyl)urea

• ChemBase ID: 703877
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S(=O)(=O)(c1cc(NC(=O)N(Cc2n[nH]c(c2)C2CC2)C)c(cc1)C)N
• Canonical SMILES: CN(C(=O)Nc1cc(ccc1C)S(=O)(=O)N)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C16H21N5O3S/c1-10-3-6-13(25(17,23)24)8-14(10)18-16(22)21(2)9-12-7-15(20-19-12)11-4-5-11/h3,6-8,11H,4-5,9H2,1-2H3,(H,18,22)(H,19,20)(H2,17,23,24)
• InChIKey: SXMGXCIFBXXVGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-methyl-1-(2-methyl-5-sulfamoylphenyl)urea
• IUPAC Traditional name: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-methyl-1-(2-methyl-5-sulfamoylphenyl)urea
• Synonyms: 3-({[[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino]carbonyl}amino)-4-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.3152
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1775477
• LogD (pH = 7.4): 1.1772056
• Log P: 1.1776745
• Molar Refractivity: 96.7111 cm^3
• Polarizability: 36.40461 Å^3
• Polar Surface Area: 121.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.21
• LOG S: -3.34
• Polar Surface Area: 121.18 Å^2
• Rotatable Bonds: 5