(cyclobutylmethyl)({[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase ID: 326361
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN(CC1OCCC1)CC1CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)c1n[nH]cc1CN(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C22H31N3O3/c1-26-18-8-9-20(21(11-18)27-2)22-17(12-23-24-22)14-25(13-16-5-3-6-16)15-19-7-4-10-28-19/h8-9,11-12,16,19H,3-7,10,13-15H2,1-2H3,(H,23,24)
• InChIKey: GBPIXSFGIWDFTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyclobutylmethyl)({[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC Traditional name: (cyclobutylmethyl)({[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• Synonyms: (cyclobutylmethyl){[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}(tetrahydro-2-furanylmethyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.31078
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.232541
• LogD (pH = 7.4): 1.6150556
• Log P: 3.5802946
• Molar Refractivity: 110.7764 cm^3
• Polarizability: 44.142197 Å^3
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.54
• LOG S: -2.88
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 7