4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-5-methyl-1-propyl-1H-pyrazole

• ChemBase ID: 661917
• Molecular Formular: C14H25N3O
• Molecular Mass: 251.3678
• Monoisotopic Mass: 251.19976244
• SMILES: c1(c(n(nc1)CCC)C)CN1[C@H](COC)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC[C@H]1COC
• InChI: InChI=1S/C14H25N3O/c1-4-7-17-12(2)13(9-15-17)10-16-8-5-6-14(16)11-18-3/h9,14H,4-8,10-11H2,1-3H3/t14-/m0/s1
• InChIKey: WJGLYCSLZBMJOO-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-5-methyl-1-propyl-1H-pyrazole
• IUPAC Traditional name: 4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-5-methyl-1-propylpyrazole
• Synonyms: 4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-5-methyl-1-propyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1427796
• LogD (pH = 7.4): 0.5789992
• Log P: 1.8399833
• Molar Refractivity: 86.1811 cm^3
• Polarizability: 28.718529 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.31
• LOG S: -1.15
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6