[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 454031
• Molecular Formular: C24H36ClN5
• Molecular Mass: 430.02914
• Monoisotopic Mass: 429.26592386
• SMILES: c1(c(n(nc1C)C)Cl)CN(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: Cc1nn(c(c1CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)Cl)C
• InChI: InChI=1S/C24H36ClN5/c1-19-23(24(25)28(2)27-19)18-29(15-20-8-6-12-26-14-20)16-21-9-7-13-30(17-21)22-10-4-3-5-11-22/h6,8,12,14,21-22H,3-5,7,9-11,13,15-18H2,1-2H3
• InChIKey: XYHOTFSTMHUBPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl][(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: 1-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-N-[(1-cyclohexyl-3-piperidinyl)methyl]-N-(3-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.27888656
• LogD (pH = 7.4): 0.6237154
• Log P: 3.627963
• Molar Refractivity: 136.5417 cm^3
• Polarizability: 48.630135 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.96
• LOG S: -3.1
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 7