1-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}cyclopropan-1-amine

• ChemBase ID: 557768
• Molecular Formular: C16H24N8O
• Molecular Mass: 344.41476
• Monoisotopic Mass: 344.20730743
• SMILES: c1(n(c(nn1)C1CCN(C(=O)C2(CC2)N)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)C(=O)C1(N)CC1
• InChI: InChI=1S/C16H24N8O/c1-2-24-13(9-23-11-18-10-19-23)20-21-14(24)12-3-7-22(8-4-12)15(25)16(17)5-6-16/h10-12H,2-9,17H2,1H3
• InChIKey: GCBCTFAUYZEQKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}cyclopropan-1-amine
• IUPAC Traditional name: 1-{4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}cyclopropan-1-amine
• Synonyms: 1-({4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)cyclopropanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -1.66
• LOG S: -1.6
• Polar Surface Area: 107.75 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 105.9403 cm^3
• Polarizability: 35.056698 Å^3
• Polar Surface Area: 107.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.9608805
• LogD (pH = 7.4): -2.300453
• Log P: -1.3800452