1-({5-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea

• ChemBase ID: 794270
• Molecular Formular: C19H24FN5O
• Molecular Mass: 357.4251632
• Monoisotopic Mass: 357.19648863
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(CC2)C/C=C/c1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C19H24FN5O/c1-23(2)19(26)21-13-17-12-18-14-24(10-11-25(18)22-17)9-3-4-15-5-7-16(20)8-6-15/h3-8,12H,9-11,13-14H2,1-2H3,(H,21,26)/b4-3+
• InChIKey: SQNSWEISACRLSL-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
• IUPAC Traditional name: 1-({5-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
• Synonyms: N'-({5-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.937677
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0039384793
• LogD (pH = 7.4): 1.494709
• Log P: 1.7079631
• Molar Refractivity: 112.4253 cm^3
• Polarizability: 37.697468 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.99
• LOG S: -2.65
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5