3-[5-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

• ChemBase ID: 483461
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1cc3nc([nH]c3cc1)C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C19H21N5O3/c1-12-20-16-5-3-13(9-17(16)21-12)19(27)23-7-2-8-24-15(11-23)10-14(22-24)4-6-18(25)26/h3,5,9-10H,2,4,6-8,11H2,1H3,(H,20,21)(H,25,26)
• InChIKey: RYNXHEHLMQSHNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8834593
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0357728
• LogD (pH = 7.4): -2.4665768
• Log P: -0.8578247
• Molar Refractivity: 110.0557 cm^3
• Polarizability: 38.328075 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.66
• LOG S: -2.62
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4