3-methyl-1-(prop-2-en-1-yl)-4-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}-1H-pyrazole

• ChemBase ID: 333285
• Molecular Formular: C16H23N5
• Molecular Mass: 285.38732
• Monoisotopic Mass: 285.19534576
• SMILES: c1(c(nn(c1)CC=C)C)CN1C(Cn2nccc2)CCC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCCC1Cn1cccn1)C
• InChI: InChI=1S/C16H23N5/c1-3-8-21-12-15(14(2)18-21)11-19-9-4-6-16(19)13-20-10-5-7-17-20/h3,5,7,10,12,16H,1,4,6,8-9,11,13H2,2H3
• InChIKey: IJLPVWNTQYIQLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(prop-2-en-1-yl)-4-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}-1H-pyrazole
• IUPAC Traditional name: 3-methyl-1-(prop-2-en-1-yl)-4-{[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}pyrazole
• Synonyms: 1-allyl-3-methyl-4-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.97446024
• LogD (pH = 7.4): 0.777091
• Log P: 1.9002681
• Molar Refractivity: 107.4619 cm^3
• Polarizability: 32.346397 Å^3
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.82
• LOG S: -1.83
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 6