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

• ChemBase ID: 526018
• Molecular Formular: C21H27N7
• Molecular Mass: 377.48598
• Monoisotopic Mass: 377.2327939
• SMILES: n1(c(nnc1C1CCN(c2nccc(C#N)c2)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C21H27N7/c22-14-16-5-8-23-19(13-16)27-11-6-17(7-12-27)21-25-24-20(28(21)18-3-4-18)15-26-9-1-2-10-26/h5,8,13,17-18H,1-4,6-7,9-12,15H2
• InChIKey: RSGJRAJUXONUGF-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}pyridine-4-carbonitrile
• IUPAC Traditional name: 2-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-4-carbonitrile
• Synonyms: 2-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}isonicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.12527618
• LogD (pH = 7.4): 1.5589006
• Log P: 1.7376175
• Molar Refractivity: 111.2913 cm^3
• Polarizability: 41.051872 Å^3
• Polar Surface Area: 73.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.12
• LOG S: -2.17
• Polar Surface Area: 73.87 Å^2
• Rotatable Bonds: 5