({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amine

• ChemBase ID: 375631
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: n1[nH]c(cc1C)CC(NCc1cc(c(cc1)OCCN1CCCC1)OC)C
• Canonical SMILES: COc1cc(CNC(Cc2[nH]nc(c2)C)C)ccc1OCCN1CCCC1
• InChI: InChI=1S/C21H32N4O2/c1-16(12-19-13-17(2)23-24-19)22-15-18-6-7-20(21(14-18)26-3)27-11-10-25-8-4-5-9-25/h6-7,13-14,16,22H,4-5,8-12,15H2,1-3H3,(H,23,24)
• InChIKey: BDRXRTSZDZBFGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amine
• IUPAC Traditional name: ({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]amine
• Synonyms: N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)benzyl]-1-(3-methyl-1H-pyrazol-5-yl)propan-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.189012
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.927878
• LogD (pH = 7.4): -1.0999115
• Log P: 2.1972573
• Molar Refractivity: 109.8457 cm^3
• Polarizability: 42.34533 Å^3
• Polar Surface Area: 62.41 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.49
• LOG S: -3.03
• Polar Surface Area: 62.41 Å^2
• Rotatable Bonds: 10