1-(3-chloro-4-ethoxyphenyl)-3-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)urea

• ChemBase ID: 412356
• Molecular Formular: C19H25ClN4O2
• Molecular Mass: 376.8804
• Monoisotopic Mass: 376.16660374
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)Nc1cc(c(cc1)OCC)Cl
• Canonical SMILES: CCOc1ccc(cc1Cl)NC(=O)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H25ClN4O2/c1-4-26-17-6-5-15(10-16(17)20)22-18(25)21-11-19(7-8-19)12-24-14(3)9-13(2)23-24/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H2,21,22,25)
• InChIKey: VVYKIFRGOCJUGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-ethoxyphenyl)-3-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)urea
• IUPAC Traditional name: 1-(3-chloro-4-ethoxyphenyl)-3-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)urea
• Synonyms: N-(3-chloro-4-ethoxyphenyl)-N'-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.857751
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0296664
• LogD (pH = 7.4): 3.0326512
• Log P: 3.0326896
• Molar Refractivity: 115.0671 cm^3
• Polarizability: 39.177658 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.83
• LOG S: -5.22
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 7