N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-3-(1H-pyrazol-4-yl)benzamide

• ChemBase ID: 385764
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(c2cc(C(=O)NCC3CN(CC3)CCCOC)ccc2)c[nH]nc1
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C19H26N4O2/c1-25-9-3-7-23-8-6-15(14-23)11-20-19(24)17-5-2-4-16(10-17)18-12-21-22-13-18/h2,4-5,10,12-13,15H,3,6-9,11,14H2,1H3,(H,20,24)(H,21,22)
• InChIKey: MUAFNKLBZZYGOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-3-(1H-pyrazol-4-yl)benzamide
• IUPAC Traditional name: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-3-(1H-pyrazol-4-yl)benzamide
• Synonyms: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-3-(1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.417001
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.275438
• LogD (pH = 7.4): -0.9516319
• Log P: 1.0963507
• Molar Refractivity: 100.3349 cm^3
• Polarizability: 38.984074 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.58
• LOG S: -3.05
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8