1-methyl-4-({4-methyl-5-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine

• ChemBase ID: 538280
• Molecular Formular: C19H29N7O
• Molecular Mass: 371.47986
• Monoisotopic Mass: 371.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c[nH]cc2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C19H29N7O/c1-23-9-11-25(12-10-23)14-17-21-22-18(24(17)2)15-4-7-26(8-5-15)19(27)16-3-6-20-13-16/h3,6,13,15,20H,4-5,7-12,14H2,1-2H3
• InChIKey: HWCUQOIULOMNDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-({4-methyl-5-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine
• IUPAC Traditional name: 1-methyl-4-({4-methyl-5-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)piperazine
• Synonyms: 1-methyl-4-({4-methyl-5-[1-(1H-pyrrol-3-ylcarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708229
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5406892
• LogD (pH = 7.4): -0.8066134
• Log P: -0.24967356
• Molar Refractivity: 107.913 cm^3
• Polarizability: 40.022896 Å^3
• Polar Surface Area: 73.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.46
• LOG S: -1.97
• Polar Surface Area: 73.29 Å^2
• Rotatable Bonds: 4