2-({4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine

• ChemBase ID: 400384
• Molecular Formular: C21H30N6
• Molecular Mass: 366.5031
• Monoisotopic Mass: 366.25319499
• SMILES: n1(c(nnc1C1CCN(Cc2ncccc2)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: C1CCN(C1)Cc1nnc(n1C1CC1)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H30N6/c1-2-10-22-18(5-1)15-26-13-8-17(9-14-26)21-24-23-20(27(21)19-6-7-19)16-25-11-3-4-12-25/h1-2,5,10,17,19H,3-4,6-9,11-16H2
• InChIKey: YXRNKZRBYNDMTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC Traditional name: 2-({4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• Synonyms: 2-({4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.278107
• LogD (pH = 7.4): 0.727985
• Log P: 1.2018886
• Molar Refractivity: 108.8481 cm^3
• Polarizability: 41.444813 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.84
• LOG S: -0.28
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6