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

• ChemBase ID: 369622
• Molecular Formular: C19H22N8
• Molecular Mass: 362.43158
• Monoisotopic Mass: 362.19674274
• SMILES: c1(n(c(nn1)C1CCN(c2c(C#N)ccc(n2)C)CC1)C)Cn1nccc1
• Canonical SMILES: N#Cc1ccc(nc1N1CCC(CC1)c1nnc(n1C)Cn1cccn1)C
• InChI: InChI=1S/C19H22N8/c1-14-4-5-16(12-20)18(22-14)26-10-6-15(7-11-26)19-24-23-17(25(19)2)13-27-9-3-8-21-27/h3-5,8-9,15H,6-7,10-11,13H2,1-2H3
• InChIKey: KVVDIYIOKNSLOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 6-methyl-2-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-3-carbonitrile
• Synonyms: 6-methyl-2-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2027932
• LogD (pH = 7.4): 1.2084891
• Log P: 1.208562
• Molar Refractivity: 116.1039 cm^3
• Polarizability: 38.038177 Å^3
• Polar Surface Area: 88.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.29
• LOG S: -3.21
• Polar Surface Area: 88.45 Å^2
• Rotatable Bonds: 4