1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]piperidin-4-amine

• ChemBase ID: 365274
• Molecular Formular: C21H29N7
• Molecular Mass: 379.50186
• Monoisotopic Mass: 379.24844396
• SMILES: n1(nc(cc1C)C)c1ccc(N2CCC(NC(Cn3ncnc3)C)CC2)cc1
• Canonical SMILES: CC(Cn1cncn1)NC1CCN(CC1)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H29N7/c1-16-12-18(3)28(25-16)21-6-4-20(5-7-21)26-10-8-19(9-11-26)24-17(2)13-27-15-22-14-23-27/h4-7,12,14-15,17,19,24H,8-11,13H2,1-3H3
• InChIKey: NTCTVPGBPYZAII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]piperidin-4-amine
• IUPAC Traditional name: 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]piperidin-4-amine
• Synonyms: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.249185
• LogD (pH = 7.4): -0.26914552
• Log P: 2.1014342
• Molar Refractivity: 125.3312 cm^3
• Polarizability: 43.03709 Å^3
• Polar Surface Area: 63.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -3.3
• Polar Surface Area: 63.8 Å^2
• Rotatable Bonds: 6