1-{[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 716700
• Molecular Formular: C18H23N5O4
• Molecular Mass: 373.40632
• Monoisotopic Mass: 373.17500424
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC(Cn2nnc(c2)C(=O)O)CCC1
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCN(C1)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C18H23N5O4/c1-10-15(11(2)19-16(10)12(3)24)17(25)22-6-4-5-13(7-22)8-23-9-14(18(26)27)20-21-23/h9,13,19H,4-8H2,1-3H3,(H,26,27)
• InChIKey: XZAQRBVIVBBMME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-{[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-({1-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0246015
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4961298
• LogD (pH = 7.4): -2.5274224
• Log P: 0.9442111
• Molar Refractivity: 110.5446 cm^3
• Polarizability: 36.452644 Å^3
• Polar Surface Area: 121.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.85
• LOG S: -2.65
• Polar Surface Area: 121.18 Å^2
• Rotatable Bonds: 5