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

• ChemBase ID: 331680
• Molecular Formular: C14H21N9O
• Molecular Mass: 331.37624
• Monoisotopic Mass: 331.18690634
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C14H21N9O/c24-14(15-8-12-17-16-11-4-3-7-22(11)12)10-23-13(18-19-20-23)9-21-5-1-2-6-21/h1-10H2,(H,15,24)
• InChIKey: MFPXFQQALPWJAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.541356
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.936204
• LogD (pH = 7.4): -2.0758657
• Log P: -2.0397491
• Molar Refractivity: 101.0921 cm^3
• Polarizability: 32.407017 Å^3
• Polar Surface Area: 106.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.39
• LOG S: -1.74
• Polar Surface Area: 106.65 Å^2
• Rotatable Bonds: 6