4-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4-oxobutanamide

• ChemBase ID: 397986
• Molecular Formular: C18H30N6O2
• Molecular Mass: 362.4698
• Monoisotopic Mass: 362.24302423
• SMILES: n1(c(nnc1C1CCN(C(=O)CCC(=O)N)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CCC(=O)N)CN1CCCC1
• InChI: InChI=1S/C18H30N6O2/c1-2-24-16(13-22-9-3-4-10-22)20-21-18(24)14-7-11-23(12-8-14)17(26)6-5-15(19)25/h14H,2-13H2,1H3,(H2,19,25)
• InChIKey: QEMOTDSNQDMVLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4-oxobutanamide
• IUPAC Traditional name: 4-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-4-oxobutanamide
• Synonyms: 4-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.95774
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.799244
• LogD (pH = 7.4): -1.4079826
• Log P: -1.2503262
• Molar Refractivity: 101.4387 cm^3
• Polarizability: 38.16452 Å^3
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.28
• LOG S: -2.91
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 7