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

• ChemBase ID: 540283
• Molecular Formular: C19H24N8
• Molecular Mass: 364.44746
• Monoisotopic Mass: 364.21239281
• SMILES: c1(n(c(nn1)C1CCN(Cc2cnccc2)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: c1ccc(cn1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C19H24N8/c1-2-15(10-20-7-1)11-25-8-5-16(6-9-25)19-24-23-18(27(19)17-3-4-17)12-26-14-21-13-22-26/h1-2,7,10,13-14,16-17H,3-6,8-9,11-12H2
• InChIKey: DKPGDAHESXOZQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.378415
• LogD (pH = 7.4): -0.6035931
• Log P: 0.23903596
• Molar Refractivity: 115.9767 cm^3
• Polarizability: 38.7311 Å^3
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.78
• LOG S: -0.19
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 6