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

• ChemBase ID: 659423
• Molecular Formular: C17H30N6O
• Molecular Mass: 334.4597
• Monoisotopic Mass: 334.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)N(C)C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C17H30N6O/c1-4-23-15(13-21-9-5-6-10-21)18-19-16(23)14-7-11-22(12-8-14)17(24)20(2)3/h14H,4-13H2,1-3H3
• InChIKey: BZCGBPJFYSVUTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7033575
• LogD (pH = 7.4): -0.31209606
• Log P: -0.15443967
• Molar Refractivity: 97.1933 cm^3
• Polarizability: 36.22806 Å^3
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.32
• LOG S: -2.77
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 4