3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-methyl-1-(3,4,5-trimethoxyphenyl)urea

• ChemBase ID: 388357
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: C(=O)(Nc1cc(c(c(c1)OC)OC)OC)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: COc1cc(NC(=O)N(Cc2n[nH]c(c2)C2CC2)C)cc(c1OC)OC
• InChI: InChI=1S/C18H24N4O4/c1-22(10-13-7-14(21-20-13)11-5-6-11)18(23)19-12-8-15(24-2)17(26-4)16(9-12)25-3/h7-9,11H,5-6,10H2,1-4H3,(H,19,23)(H,20,21)
• InChIKey: GMXGCFCOBZWKCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-methyl-1-(3,4,5-trimethoxyphenyl)urea
• IUPAC Traditional name: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-methyl-1-(3,4,5-trimethoxyphenyl)urea
• Synonyms: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-N'-(3,4,5-trimethoxyphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.098306
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5850877
• LogD (pH = 7.4): 1.5852063
• Log P: 1.5852087
• Molar Refractivity: 98.9016 cm^3
• Polarizability: 36.905018 Å^3
• Polar Surface Area: 88.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.25
• LOG S: -3.75
• Polar Surface Area: 88.71 Å^2
• Rotatable Bonds: 7