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

• ChemBase ID: 830968
• Molecular Formular: C20H25N7
• Molecular Mass: 363.4594
• Monoisotopic Mass: 363.21714384
• SMILES: n1(c(nnc1C1CCN(Cc2ncccc2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: c1ccc(nc1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C20H25N7/c1-2-8-22-17(3-1)13-25-10-6-16(7-11-25)20-24-23-19(27(20)18-4-5-18)14-26-12-9-21-15-26/h1-3,8-9,12,15-16,18H,4-7,10-11,13-14H2
• InChIKey: XEZRPCKUMAYCNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: -0.13
• LOG S: -0.74
• Polar Surface Area: 64.66 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7553693
• LogD (pH = 7.4): 0.31161252
• Log P: 0.6843735
• Molar Refractivity: 105.2285 cm^3
• Polarizability: 39.610195 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 6