N-[2-(dimethylamino)ethyl]-N-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}cyclopentanamine

• ChemBase ID: 532327
• Molecular Formular: C22H34N4O3
• Molecular Mass: 402.53036
• Monoisotopic Mass: 402.26309097
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN(CCN(C)C)C1CCCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN(C1CCCC1)CCN(C)C
• InChI: InChI=1S/C22H34N4O3/c1-25(2)10-11-26(18-8-6-7-9-18)15-17-14-23-24-21(17)16-12-19(27-3)22(29-5)20(13-16)28-4/h12-14,18H,6-11,15H2,1-5H3,(H,23,24)
• InChIKey: PZBDQNCSSWRLPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}cyclopentanamine
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}cyclopentanamine
• Synonyms: N-cyclopentyl-N',N'-dimethyl-N-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,2-ethanediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.443699
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6794432
• LogD (pH = 7.4): 0.7389208
• Log P: 3.1522348
• Molar Refractivity: 116.8742 cm^3
• Polarizability: 46.38414 Å^3
• Polar Surface Area: 62.85 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.06
• LOG S: -1.43
• Polar Surface Area: 62.85 Å^2
• Rotatable Bonds: 6