1-(4-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 337970
• Molecular Formular: C19H29N7O
• Molecular Mass: 371.47986
• Monoisotopic Mass: 371.24335858
• SMILES: c1(n(c(nn1)C1CN(C2CCN(C(=O)C)CC2)CCC1)C)Cn1nccc1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C19H29N7O/c1-15(27)24-11-6-17(7-12-24)25-9-3-5-16(13-25)19-22-21-18(23(19)2)14-26-10-4-8-20-26/h4,8,10,16-17H,3,5-7,9,11-14H2,1-2H3
• InChIKey: ADWFACHOMXRZDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}piperidin-1-yl)ethanone
• Synonyms: 1'-acetyl-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.785212
• LogD (pH = 7.4): -2.1477618
• Log P: -0.63720167
• Molar Refractivity: 116.704 cm^3
• Polarizability: 39.50502 Å^3
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.38
• LOG S: -2.23
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 4