2-[4-(5-{[(2-methoxyphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]propanamide

• ChemBase ID: 632208
• Molecular Formular: C19H26N6O3
• Molecular Mass: 386.44814
• Monoisotopic Mass: 386.20663872
• SMILES: c1(n(ncc1)C1CCN(C(C(=O)N)C)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(C(=O)N)C
• InChI: InChI=1S/C19H26N6O3/c1-13(18(20)26)24-11-8-14(9-12-24)25-17(7-10-21-25)23-19(27)22-15-5-3-4-6-16(15)28-2/h3-7,10,13-14H,8-9,11-12H2,1-2H3,(H2,20,26)(H2,22,23,27)
• InChIKey: YWXLHUBMLTVZBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-{[(2-methoxyphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]propanamide
• IUPAC Traditional name: 2-[4-(5-{[(2-methoxyphenyl)carbamoyl]amino}pyrazol-1-yl)piperidin-1-yl]propanamide
• Synonyms: 2-{4-[5-({[(2-methoxyphenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]piperidin-1-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.721442
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1870977
• LogD (pH = 7.4): 0.4239626
• Log P: 0.744746
• Molar Refractivity: 118.5245 cm^3
• Polarizability: 40.10727 Å^3
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.17
• LOG S: -3.02
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 6