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

• ChemBase ID: 510712
• Molecular Formular: C20H26N8
• Molecular Mass: 378.47404
• Monoisotopic Mass: 378.22804287
• SMILES: n1(c(nnc1C1CCN(Cc2c(nccc2)N)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: Nc1ncccc1CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C20H26N8/c21-19-16(2-1-7-23-19)12-26-9-5-15(6-10-26)20-25-24-18(28(20)17-3-4-17)13-27-11-8-22-14-27/h1-2,7-8,11,14-15,17H,3-6,9-10,12-13H2,(H2,21,23)
• InChIKey: OWIUKRIHUJOPFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -0.24
• LOG S: -2.06
• Polar Surface Area: 90.68 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 110.7646 cm^3
• Polarizability: 40.754654 Å^3
• Polar Surface Area: 90.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7143216
• LogD (pH = 7.4): -0.4377296
• Log P: 0.36843318