3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(1H-indazol-4-yl)urea

• ChemBase ID: 673057
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: n1n(c(cc1C)C)CCCNC(=O)Nc1c2c([nH]nc2)ccc1
• Canonical SMILES: O=C(Nc1cccc2c1cn[nH]2)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C16H20N6O/c1-11-9-12(2)22(21-11)8-4-7-17-16(23)19-14-5-3-6-15-13(14)10-18-20-15/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,18,20)(H2,17,19,23)
• InChIKey: UFTQTNYLCLRXNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(1H-indazol-4-yl)urea
• IUPAC Traditional name: 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(1H-indazol-4-yl)urea
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N'-1H-indazol-4-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.889088
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0415444
• LogD (pH = 7.4): 1.0445683
• Log P: 1.0446208
• Molar Refractivity: 102.1085 cm^3
• Polarizability: 34.262062 Å^3
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.11
• LOG S: -3.28
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 5