methyl 4-[4-(5-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]pentanoate

• ChemBase ID: 696165
• Molecular Formular: C21H28ClN5O3
• Molecular Mass: 433.93172
• Monoisotopic Mass: 433.18806746
• SMILES: c1(n(ncc1)C1CCN(CC1)C(CCC(=O)OC)C)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: COC(=O)CCC(N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl)C
• InChI: InChI=1S/C21H28ClN5O3/c1-15(7-8-20(28)30-2)26-13-10-16(11-14-26)27-19(9-12-23-27)25-21(29)24-18-6-4-3-5-17(18)22/h3-6,9,12,15-16H,7-8,10-11,13-14H2,1-2H3,(H2,24,25,29)
• InChIKey: MUTSBIFZHZUQTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.836909
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.18792477
• LogD (pH = 7.4): 1.5192616
• Log P: 2.8327835
• Molar Refractivity: 129.1923 cm^3
• Polarizability: 44.55723 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.72
• LOG S: -5.96
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7