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

• ChemBase ID: 398927
• Molecular Formular: C19H22N8
• Molecular Mass: 362.43158
• Monoisotopic Mass: 362.19674274
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCCn1nnc2c1cccc2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H22N8/c1-2-6-18-16(5-1)22-24-27(18)11-4-9-25-12-8-21-19(25)17-13-15-14-20-7-3-10-26(15)23-17/h1-2,5-6,8,12-13,20H,3-4,7,9-11,14H2
• InChIKey: SZYSLGKVAVQNMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4902165
• LogD (pH = 7.4): 0.14774543
• Log P: 1.5971103
• Molar Refractivity: 135.7349 cm^3
• Polarizability: 40.71253 Å^3
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.27
• LOG S: -2.38
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 5