3-(4-methoxyphenyl)-3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)propan-1-ol

• ChemBase ID: 398083
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(c2n(C(c3ccc(cc3)OC)CCO)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: OCCC(n1ccnc1c1nn2c(c1)CNCCC2)c1ccc(cc1)OC
• InChI: InChI=1S/C20H25N5O2/c1-27-17-5-3-15(4-6-17)19(7-12-26)24-11-9-22-20(24)18-13-16-14-21-8-2-10-25(16)23-18/h3-6,9,11,13,19,21,26H,2,7-8,10,12,14H2,1H3
• InChIKey: CTSYXBDFFWJDQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.901847
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7953223
• LogD (pH = 7.4): -0.16893235
• Log P: 1.2801439
• Molar Refractivity: 125.4681 cm^3
• Polarizability: 40.480244 Å^3
• Polar Surface Area: 77.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.02
• LOG S: -2.2
• Polar Surface Area: 77.13 Å^2
• Rotatable Bonds: 6