4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(pyrrolidine-1-carbonyl)piperidine

• ChemBase ID: 863784
• Molecular Formular: C18H26N8O
• Molecular Mass: 370.45204
• Monoisotopic Mass: 370.22295749
• SMILES: c1(n(c(nn1)C1CCN(C(=O)N2CCCC2)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: O=C(N1CCCC1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1ncnc1
• InChI: InChI=1S/C18H26N8O/c27-18(23-7-1-2-8-23)24-9-5-14(6-10-24)17-22-21-16(26(17)15-3-4-15)11-25-13-19-12-20-25/h12-15H,1-11H2
• InChIKey: UUTKYUGXSDVFGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(pyrrolidine-1-carbonyl)piperidine
• IUPAC Traditional name: 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(pyrrolidine-1-carbonyl)piperidine
• Synonyms: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(pyrrolidin-1-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.52162355
• LogD (pH = 7.4): -0.5212708
• Log P: -0.52126634
• Molar Refractivity: 113.8033 cm^3
• Polarizability: 37.628838 Å^3
• Polar Surface Area: 84.97 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: -0.42
• LOG S: -2.85
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 4