2-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyrazine

• ChemBase ID: 338300
• Molecular Formular: C17H21N9O
• Molecular Mass: 367.40834
• Monoisotopic Mass: 367.18690634
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2nccnc2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cnccn1)Cn1cncn1
• InChI: InChI=1S/C17H21N9O/c1-2-26-15(10-25-12-19-11-21-25)22-23-16(26)13-3-7-24(8-4-13)17(27)14-9-18-5-6-20-14/h5-6,9,11-13H,2-4,7-8,10H2,1H3
• InChIKey: YREFQCQIOJRNPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.3453131
• LogD (pH = 7.4): -1.3449516
• Log P: -1.3449471
• Molar Refractivity: 111.3143 cm^3
• Polarizability: 36.35744 Å^3
• Polar Surface Area: 107.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -1.62
• LOG S: -1.8
• Polar Surface Area: 107.51 Å^2
• Rotatable Bonds: 5