3-methyl-4-[3-phenyl-5-(pyrrolidin-3-yl)-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase ID: 728928
• Molecular Formular: C18H19N5
• Molecular Mass: 305.37696
• Monoisotopic Mass: 305.16404563
• SMILES: n1(c(nc(n1)c1ccccc1)C1CNCC1)c1c(cncc1)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1C1CCNC1)c1ccccc1
• InChI: InChI=1S/C18H19N5/c1-13-11-19-10-8-16(13)23-18(15-7-9-20-12-15)21-17(22-23)14-5-3-2-4-6-14/h2-6,8,10-11,15,20H,7,9,12H2,1H3
• InChIKey: LPTXBGLMYMGJGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-[3-phenyl-5-(pyrrolidin-3-yl)-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC Traditional name: 3-methyl-4-[3-phenyl-5-(pyrrolidin-3-yl)-1,2,4-triazol-1-yl]pyridine
• Synonyms: 3-methyl-4-(3-phenyl-5-pyrrolidin-3-yl-1H-1,2,4-triazol-1-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4572928
• LogD (pH = 7.4): -0.47124374
• Log P: 2.8960447
• Molar Refractivity: 102.0065 cm^3
• Polarizability: 35.78046 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.8
• LOG S: -2.81
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 3