1-methyl-3-phenyl-4-{[3-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole

• ChemBase ID: 479353
• Molecular Formular: C19H26N4
• Molecular Mass: 310.43654
• Monoisotopic Mass: 310.21574685
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(N2CCCC2)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CN1CCC(C1)N1CCCC1
• InChI: InChI=1S/C19H26N4/c1-21-13-17(19(20-21)16-7-3-2-4-8-16)14-22-12-9-18(15-22)23-10-5-6-11-23/h2-4,7-8,13,18H,5-6,9-12,14-15H2,1H3
• InChIKey: HRLJLNBFLBDISZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-phenyl-4-{[3-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole
• IUPAC Traditional name: 1-methyl-3-phenyl-4-{[3-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}pyrazole
• Synonyms: 1'-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-1,3'-bipyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0226998
• LogD (pH = 7.4): 0.27134314
• Log P: 2.748222
• Molar Refractivity: 106.395 cm^3
• Polarizability: 38.086067 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.6
• LOG S: -1.82
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4