5-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 497336
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)c2c[nH]c(=O)cc2)CCC1)C
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H26N6O2/c1-23-16(13-24-8-2-3-9-24)21-22-18(23)15-5-4-10-25(12-15)19(27)14-6-7-17(26)20-11-14/h6-7,11,15H,2-5,8-10,12-13H2,1H3,(H,20,26)
• InChIKey: MIDIZNLEXDMDEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1H-pyridin-2-one
• Synonyms: 5-({3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587274
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3230846
• LogD (pH = 7.4): -0.945642
• Log P: -0.7938853
• Molar Refractivity: 105.2214 cm^3
• Polarizability: 38.788708 Å^3
• Polar Surface Area: 83.36 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: -0.83
• LOG S: -2.5
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 4