3-(1H-indazol-7-yl)-1-[2-(pyrrolidin-1-yl)ethyl]urea

• ChemBase ID: 608008
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: c12c(NC(=O)NCCN3CCCC3)cccc2cn[nH]1
• Canonical SMILES: O=C(Nc1cccc2c1[nH]nc2)NCCN1CCCC1
• InChI: InChI=1S/C14H19N5O/c20-14(15-6-9-19-7-1-2-8-19)17-12-5-3-4-11-10-16-18-13(11)12/h3-5,10H,1-2,6-9H2,(H,16,18)(H2,15,17,20)
• InChIKey: QDWGXRVPJKNOBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indazol-7-yl)-1-[2-(pyrrolidin-1-yl)ethyl]urea
• IUPAC Traditional name: 3-(1H-indazol-7-yl)-1-[2-(pyrrolidin-1-yl)ethyl]urea
• Synonyms: N-1H-indazol-7-yl-N'-(2-pyrrolidin-1-ylethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.495305
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.0203018
• LogD (pH = 7.4): -0.26803872
• Log P: 0.84859055
• Molar Refractivity: 80.0696 cm^3
• Polarizability: 30.66142 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: 1.56
• LOG S: -2.53
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 4