{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine

• ChemBase ID: 634580
• Molecular Formular: C18H29N5
• Molecular Mass: 315.45636
• Monoisotopic Mass: 315.24229595
• SMILES: c1(c([nH]nc1C)C)CCN(Cc1nc([nH]c1)CC1CCCC1)C
• Canonical SMILES: CN(Cc1c[nH]c(n1)CC1CCCC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H29N5/c1-13-17(14(2)22-21-13)8-9-23(3)12-16-11-19-18(20-16)10-15-6-4-5-7-15/h11,15H,4-10,12H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: YWFKBJZNBXGHIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• IUPAC Traditional name: {[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• Synonyms: N-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.258998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.28090075
• LogD (pH = 7.4): 1.9184018
• Log P: 2.506494
• Molar Refractivity: 95.4465 cm^3
• Polarizability: 36.124252 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.54
• LOG S: -2.66
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 7