methyl 3-(4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate

• ChemBase ID: 866146
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: N1(Cc2cn(nc2)CCC(=O)OC)C(c2ncccc2)CCC1
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C17H22N4O2/c1-23-17(22)7-10-21-13-14(11-19-21)12-20-9-4-6-16(20)15-5-2-3-8-18-15/h2-3,5,8,11,13,16H,4,6-7,9-10,12H2,1H3
• InChIKey: AKJJCGFBNCQYDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyrazol-1-yl)propanoate
• Synonyms: methyl 3-(4-{[2-(2-pyridinyl)-1-pyrrolidinyl]methyl}-1H-pyrazol-1-yl)propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.26177147
• LogD (pH = 7.4): 1.2088861
• Log P: 1.4094191
• Molar Refractivity: 98.277 cm^3
• Polarizability: 33.964325 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.35
• LOG S: 0.5
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7