3-{2-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]phenyl}pyrrolidine

• ChemBase ID: 414863
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: n12c(nnc1CCN(C(=O)c1c(C3CNCC3)cccc1)CC2)C(C)C
• Canonical SMILES: O=C(c1ccccc1C1CCNC1)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C20H27N5O/c1-14(2)19-23-22-18-8-10-24(11-12-25(18)19)20(26)17-6-4-3-5-16(17)15-7-9-21-13-15/h3-6,14-15,21H,7-13H2,1-2H3
• InChIKey: IEWFLBKWXIFSQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]phenyl}pyrrolidine
• IUPAC Traditional name: 3-(2-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}phenyl)pyrrolidine
• Synonyms: 3-isopropyl-7-[2-(3-pyrrolidinyl)benzoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8509583
• LogD (pH = 7.4): -1.4858848
• Log P: 1.3841568
• Molar Refractivity: 104.0526 cm^3
• Polarizability: 38.856358 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.02
• LOG S: -3.07
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3