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

• ChemBase ID: 524318
• Molecular Formular: C21H29N7
• Molecular Mass: 379.50186
• Monoisotopic Mass: 379.24844396
• SMILES: n1(c(nnc1C1CCN(c2c(c(cc(n2)C)C)C#N)CC1)CN1CCCC1)C
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCC(CC1)c1nnc(n1C)CN1CCCC1)C
• InChI: InChI=1S/C21H29N7/c1-15-12-16(2)23-21(18(15)13-22)28-10-6-17(7-11-28)20-25-24-19(26(20)3)14-27-8-4-5-9-27/h12,17H,4-11,14H2,1-3H3
• InChIKey: NLQILHFDCGOLNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 4,6-dimethyl-2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-3-carbonitrile
• Synonyms: 4,6-dimethyl-2-{4-[4-methyl-5-(pyrrolidin-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): 0.28232703
• LogD (pH = 7.4): 1.7456738
• Log P: 1.9168445
• Molar Refractivity: 113.7128 cm^3
• Polarizability: 41.627316 Å^3
• Polar Surface Area: 73.87 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: 2.34
• LOG S: -3.22
• Polar Surface Area: 73.87 Å^2
• Rotatable Bonds: 4