7-(propan-2-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 317230
• Molecular Formular: C15H18N8O
• Molecular Mass: 326.35642
• Monoisotopic Mass: 326.16035724
• SMILES: c12n(c(cc(n1)C(=O)NCc1n3c(nn1)CCC3)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCc1nnc2n1CCC2
• InChI: InChI=1S/C15H18N8O/c1-9(2)11-6-10(19-15-17-8-18-23(11)15)14(24)16-7-13-21-20-12-4-3-5-22(12)13/h6,8-9H,3-5,7H2,1-2H3,(H,16,24)
• InChIKey: JKHZLEJZHNZRIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(propan-2-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: 7-isopropyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.767256
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.051862963
• LogD (pH = 7.4): 0.052232586
• Log P: 0.05223747
• Molar Refractivity: 100.6966 cm^3
• Polarizability: 31.907179 Å^3
• Polar Surface Area: 102.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.85
• LOG S: -2.16
• Polar Surface Area: 102.89 Å^2
• Rotatable Bonds: 4