methyl 4-methoxy-3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)benzoate

• ChemBase ID: 687546
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(c2n(c3cc(C(=O)OC)ccc3OC)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: COc1ccc(cc1n1ccnc1c1cc2n(n1)CCCNC2)C(=O)OC
• InChI: InChI=1S/C19H21N5O3/c1-26-17-5-4-13(19(25)27-2)10-16(17)23-9-7-21-18(23)15-11-14-12-20-6-3-8-24(14)22-15/h4-5,7,9-11,20H,3,6,8,12H2,1-2H3
• InChIKey: ZZZIIQWODRKQJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methoxy-3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)benzoate
• IUPAC Traditional name: methyl 4-methoxy-3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)benzoate
• Synonyms: methyl 4-methoxy-3-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2483696
• LogD (pH = 7.4): 0.33969775
• Log P: 1.7874814
• Molar Refractivity: 132.1498 cm^3
• Polarizability: 39.523167 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.75
• LOG S: -2.37
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 5