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

• ChemBase ID: 828627
• Molecular Formular: C19H25N7
• Molecular Mass: 351.4487
• Monoisotopic Mass: 351.21714384
• SMILES: n1c(cn(n1)CCC)NC1CCN(c2ccc(n3nccc3)cc2)CC1
• Canonical SMILES: CCCn1nnc(c1)NC1CCN(CC1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H25N7/c1-2-11-25-15-19(22-23-25)21-16-8-13-24(14-9-16)17-4-6-18(7-5-17)26-12-3-10-20-26/h3-7,10,12,15-16,21H,2,8-9,11,13-14H2,1H3
• InChIKey: FMWVBBBFGKSCGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-propyl-1H-1,2,3-triazol-4-yl)-1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-(1-propyl-1,2,3-triazol-4-yl)-1-[4-(pyrazol-1-yl)phenyl]piperidin-4-amine
• Synonyms: N-(1-propyl-1H-1,2,3-triazol-4-yl)-1-[4-(1H-pyrazol-1-yl)phenyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.398502
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0900133
• LogD (pH = 7.4): 2.935717
• Log P: 2.970541
• Molar Refractivity: 117.4096 cm^3
• Polarizability: 39.127613 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: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -4.31
• Polar Surface Area: 63.8 Å^2
• Rotatable Bonds: 6