methyl[(3-phenyl-1H-pyrazol-4-yl)methyl]{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase ID: 857446
• Molecular Formular: C21H26N4S
• Molecular Mass: 366.52294
• Monoisotopic Mass: 366.18781785
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(Cc1scc(c1)CN1CCCC1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccccc1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C21H26N4S/c1-24(14-19-12-22-23-21(19)18-7-3-2-4-8-18)15-20-11-17(16-26-20)13-25-9-5-6-10-25/h2-4,7-8,11-12,16H,5-6,9-10,13-15H2,1H3,(H,22,23)
• InChIKey: QSSVCYKGMKHPLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(3-phenyl-1H-pyrazol-4-yl)methyl]{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC Traditional name: methyl[(3-phenyl-1H-pyrazol-4-yl)methyl]{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• Synonyms: N-methyl-1-(3-phenyl-1H-pyrazol-4-yl)-N-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1894892
• LogD (pH = 7.4): 2.1778824
• Log P: 4.236451
• Molar Refractivity: 110.6385 cm^3
• Polarizability: 43.425114 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.5
• LOG S: -3.85
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 7