3-{1-[1-(2-cyclopropylacetyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methoxyphenyl)urea

• ChemBase ID: 418016
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC2CC2)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)CC1CC1
• InChI: InChI=1S/C21H27N5O3/c1-29-18-5-3-2-4-17(18)23-21(28)24-19-8-11-22-26(19)16-9-12-25(13-10-16)20(27)14-15-6-7-15/h2-5,8,11,15-16H,6-7,9-10,12-14H2,1H3,(H2,23,24,28)
• InChIKey: OEFJCUUVOQGIAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(2-cyclopropylacetyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methoxyphenyl)urea
• IUPAC Traditional name: 3-{2-[1-(2-cyclopropylacetyl)piperidin-4-yl]pyrazol-3-yl}-1-(2-methoxyphenyl)urea
• Synonyms: N-{1-[1-(cyclopropylacetyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(2-methoxyphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.721219
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7001704
• LogD (pH = 7.4): 1.7000355
• Log P: 1.7002331
• Molar Refractivity: 122.3693 cm^3
• Polarizability: 41.606632 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.18
• LOG S: -5.52
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5