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

• ChemBase ID: 459103
• Molecular Formular: C18H20N8
• Molecular Mass: 348.405
• Monoisotopic Mass: 348.18109268
• SMILES: c1(n(c(nn1)C1CCN(c2c(C#N)cccn2)CC1)C)Cn1nccc1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C18H20N8/c1-24-16(13-26-9-3-8-21-26)22-23-18(24)14-5-10-25(11-6-14)17-15(12-19)4-2-7-20-17/h2-4,7-9,14H,5-6,10-11,13H2,1H3
• InChIKey: SISGATNNOWXFGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: 2-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-3-carbonitrile
• Synonyms: 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): 1.0753711
• LogD (pH = 7.4): 1.077169
• Log P: 1.0771918
• Molar Refractivity: 111.5124 cm^3
• Polarizability: 36.276573 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: 0.83
• LOG S: -2.71
• Polar Surface Area: 88.45 Å^2
• Rotatable Bonds: 4