1-(1H-indazol-6-yl)-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea

• ChemBase ID: 674998
• Molecular Formular: C14H19N5O3S
• Molecular Mass: 337.39736
• Monoisotopic Mass: 337.12086049
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)Nc1cc2[nH]ncc2cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)[nH]nc2)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C14H19N5O3S/c20-14(15-5-8-23(21,22)19-6-1-2-7-19)17-12-4-3-11-10-16-18-13(11)9-12/h3-4,9-10H,1-2,5-8H2,(H,16,18)(H2,15,17,20)
• InChIKey: VLQFUCRHPVPKAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indazol-6-yl)-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• IUPAC Traditional name: 1-(1H-indazol-6-yl)-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• Synonyms: N-1H-indazol-6-yl-N'-[2-(pyrrolidin-1-ylsulfonyl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.844419
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.2773082
• LogD (pH = 7.4): -0.27730253
• Log P: -0.27728707
• Molar Refractivity: 88.0656 cm^3
• Polarizability: 34.47596 Å^3
• Polar Surface Area: 107.19 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: 1.07
• LOG S: -2.57
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 4