(3R,4S)-4-cyclopropyl-N,N-dimethyl-1-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-amine

• ChemBase ID: 589089
• Molecular Formular: C17H28N4
• Molecular Mass: 288.43102
• Monoisotopic Mass: 288.23139692
• SMILES: c1(c(n(nc1)CC=C)C)CN1C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: C=CCn1ncc(c1C)CN1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C17H28N4/c1-5-8-21-13(2)15(9-18-21)10-20-11-16(14-6-7-14)17(12-20)19(3)4/h5,9,14,16-17H,1,6-8,10-12H2,2-4H3/t16-,17+/m1/s1
• InChIKey: OYIJKVYPESQJDP-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-cyclopropyl-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8062525
• LogD (pH = 7.4): -0.45321786
• Log P: 1.9873456
• Molar Refractivity: 100.166 cm^3
• Polarizability: 34.205776 Å^3
• Polar Surface Area: 24.3 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: 1.55
• LOG S: -1.62
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6