N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-N-(3-phenylprop-2-yn-1-yl)cyclopropanamine

• ChemBase ID: 688862
• Molecular Formular: C20H23N3
• Molecular Mass: 305.41672
• Monoisotopic Mass: 305.18919775
• SMILES: c1(c(nn(c1)CC=C)C)CN(C1CC1)CC#Cc1ccccc1
• Canonical SMILES: C=CCn1nc(c(c1)CN(C1CC1)CC#Cc1ccccc1)C
• InChI: InChI=1S/C20H23N3/c1-3-13-23-16-19(17(2)21-23)15-22(20-11-12-20)14-7-10-18-8-5-4-6-9-18/h3-6,8-9,16,20H,1,11-15H2,2H3
• InChIKey: VFRNHMYWIWFVMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-N-(3-phenylprop-2-yn-1-yl)cyclopropanamine
• IUPAC Traditional name: N-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-N-(3-phenylprop-2-yn-1-yl)cyclopropanamine
• Synonyms: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-(3-phenylprop-2-yn-1-yl)cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2922068
• LogD (pH = 7.4): 3.7023385
• Log P: 3.8690042
• Molar Refractivity: 104.714 cm^3
• Polarizability: 36.39594 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.16
• LOG S: -3.12
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 8