2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide

• ChemBase ID: 775544
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: n12c(nnc1CCC2)CNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C17H22N6O/c24-17(19-12-15-21-20-14-6-4-10-23(14)15)16(22-8-1-2-9-22)13-5-3-7-18-11-13/h3,5,7,11,16H,1-2,4,6,8-10,12H2,(H,19,24)
• InChIKey: BSJFKUDKIXPKJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide
• IUPAC Traditional name: 2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide
• Synonyms: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.631472
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0230143
• LogD (pH = 7.4): -0.6481949
• Log P: -0.4980977
• Molar Refractivity: 91.8769 cm^3
• Polarizability: 34.500282 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.07
• LOG S: -1.53
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5