3-cyclopropyl-5-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-1H-pyrazole

• ChemBase ID: 628916
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: n1c(cc([nH]1)CN1C(c2cc(OC)ccc2)CCC1)C1CC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C18H23N3O/c1-22-16-5-2-4-14(10-16)18-6-3-9-21(18)12-15-11-17(20-19-15)13-7-8-13/h2,4-5,10-11,13,18H,3,6-9,12H2,1H3,(H,19,20)
• InChIKey: AIURAZHFHJRXAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-1H-pyrazole
• IUPAC Traditional name: 3-cyclopropyl-5-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-1H-pyrazole
• Synonyms: 3-cyclopropyl-5-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]methyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.449519
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9698448
• LogD (pH = 7.4): 2.653325
• Log P: 3.0823605
• Molar Refractivity: 88.4433 cm^3
• Polarizability: 33.96678 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.1
• LOG S: -3.52
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4