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

• ChemBase ID: 659285
• Molecular Formular: C19H33N5
• Molecular Mass: 331.49882
• Monoisotopic Mass: 331.27359608
• SMILES: n1(c(nnc1C1CCN(CC1)CCCC)CN1CCCC1)C1CC1
• Canonical SMILES: CCCCN1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C19H33N5/c1-2-3-10-22-13-8-16(9-14-22)19-21-20-18(24(19)17-6-7-17)15-23-11-4-5-12-23/h16-17H,2-15H2,1H3
• InChIKey: SPMVDVSRXQKSOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.9493577
• LogD (pH = 7.4): -0.058691356
• Log P: 1.937515
• Molar Refractivity: 100.7882 cm^3
• Polarizability: 38.27711 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.49
• LOG S: -2.74
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 7