4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1-methyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase ID: 701142
• Molecular Formular: C19H24N8O
• Molecular Mass: 380.44686
• Monoisotopic Mass: 380.20730743
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2cn(nc2)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C19H24N8O/c1-24-12-15(11-21-24)19(28)25-9-5-14(6-10-25)18-23-22-17(27(18)16-3-4-16)13-26-8-2-7-20-26/h2,7-8,11-12,14,16H,3-6,9-10,13H2,1H3
• InChIKey: UDDXGKXSFFWXRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1-methyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC Traditional name: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpyrazole-4-carbonyl)piperidine
• Synonyms: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.072601944
• LogD (pH = 7.4): -0.07231984
• Log P: -0.07231625
• Molar Refractivity: 128.192 cm^3
• Polarizability: 38.679348 Å^3
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.21
• LOG S: -2.25
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 5