3-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea

• ChemBase ID: 669846
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(cc(nn1C)C(C)C)NC(=O)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccncc1)CC1CCCO1)Nc1cc(nn1C)C(C)C
• InChI: InChI=1S/C19H27N5O2/c1-14(2)17-11-18(23(3)22-17)21-19(25)24(13-16-5-4-10-26-16)12-15-6-8-20-9-7-15/h6-9,11,14,16H,4-5,10,12-13H2,1-3H3,(H,21,25)
• InChIKey: UFRCUFHPDBPREI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea
• IUPAC Traditional name: 3-(5-isopropyl-2-methylpyrazol-3-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea
• Synonyms: N'-(3-isopropyl-1-methyl-1H-pyrazol-5-yl)-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.215369
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.03225
• LogD (pH = 7.4): 2.1405714
• Log P: 2.142196
• Molar Refractivity: 112.0511 cm^3
• Polarizability: 38.23414 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -1.58
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6