N-ethyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

• ChemBase ID: 316457
• Molecular Formular: C17H30N6O
• Molecular Mass: 334.4597
• Monoisotopic Mass: 334.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)NCC)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)C(=O)NCC
• InChI: InChI=1S/C17H30N6O/c1-3-18-17(24)22-11-7-14(8-12-22)16-20-19-15(23(16)4-2)13-21-9-5-6-10-21/h14H,3-13H2,1-2H3,(H,18,24)
• InChIKey: XALFNNNCTYAYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.127085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5702256
• LogD (pH = 7.4): -0.1789642
• Log P: -0.021307781
• Molar Refractivity: 97.0452 cm^3
• Polarizability: 36.22806 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.46
• LOG S: -2.89
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5