3-{5-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase ID: 425182
• Molecular Formular: C19H21N7O3
• Molecular Mass: 395.41514
• Monoisotopic Mass: 395.17058757
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1ccc(Cn3nnnc3)cc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C19H21N7O3/c27-18(28)7-6-16-10-17-12-24(8-1-9-26(17)21-16)19(29)15-4-2-14(3-5-15)11-25-13-20-22-23-25/h2-5,10,13H,1,6-9,11-12H2,(H,27,28)
• InChIKey: CPVAMYBMPRFMQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• Synonyms: 3-{5-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9203842
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.2974793
• LogD (pH = 7.4): -2.9126842
• Log P: 0.29217926
• Molar Refractivity: 128.7937 cm^3
• Polarizability: 38.754456 Å^3
• Polar Surface Area: 119.03 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: -0.88
• LOG S: -2.64
• Polar Surface Area: 119.03 Å^2
• Rotatable Bonds: 6