{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})amine

• ChemBase ID: 443323
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: c1(c(c[nH]n1)CNCC1CN(CC1)CCOC)c1cc(c(cc1)C)C
• Canonical SMILES: COCCN1CCC(C1)CNCc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H30N4O/c1-15-4-5-18(10-16(15)2)20-19(13-22-23-20)12-21-11-17-6-7-24(14-17)8-9-25-3/h4-5,10,13,17,21H,6-9,11-12,14H2,1-3H3,(H,22,23)
• InChIKey: TWNATZPRKAELRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})amine
• IUPAC Traditional name: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})amine
• Synonyms: 1-[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-N-{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.510482
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6295578
• LogD (pH = 7.4): -0.20098539
• Log P: 2.9331164
• Molar Refractivity: 104.4528 cm^3
• Polarizability: 41.244755 Å^3
• Polar Surface Area: 53.18 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: 2.52
• LOG S: -2.43
• Polar Surface Area: 53.18 Å^2
• Rotatable Bonds: 7