3-{1-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 819322
• Molecular Formular: C18H24N8O2
• Molecular Mass: 384.43556
• Monoisotopic Mass: 384.20222205
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2n[nH]c(c3c(n(nc3)C)C)c2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1n[nH]c(c1)c1cnn(c1C)C
• InChI: InChI=1S/C18H24N8O2/c1-4-26-16(22-23-18(26)28)12-5-7-25(8-6-12)17(27)15-9-14(20-21-15)13-10-19-24(3)11(13)2/h9-10,12H,4-8H2,1-3H3,(H,20,21)(H,23,28)
• InChIKey: LLVNDDIQPVTTJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{1-[5-(1,5-dimethylpyrazol-4-yl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}-4-ethyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-{1-[(1',5'-dimethyl-1'H,2H-3,4'-bipyrazol-5-yl)carbonyl]piperidin-4-yl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.643178
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4728438
• LogD (pH = 7.4): 0.47060305
• Log P: 0.47300237
• Molar Refractivity: 115.8611 cm^3
• Polarizability: 39.48916 Å^3
• Polar Surface Area: 111.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.13
• LOG S: -3.43
• Polar Surface Area: 117.49 Å^2
• Rotatable Bonds: 4