3-(4-methyl-1,3-thiazol-5-yl)-1-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}propan-1-one

• ChemBase ID: 347620
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: n12c(nnc1CCN(C(=O)CCc1c(ncs1)C)CC2)c1ccccc1
• Canonical SMILES: O=C(N1CCc2n(CC1)c(nn2)c1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C19H21N5OS/c1-14-16(26-13-20-14)7-8-18(25)23-10-9-17-21-22-19(24(17)12-11-23)15-5-3-2-4-6-15/h2-6,13H,7-12H2,1H3
• InChIKey: RQTKPXJLOZQNOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-1-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}propan-1-one
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-1-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}propan-1-one
• Synonyms: 7-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6507486
• LogD (pH = 7.4): 1.6512207
• Log P: 1.6512266
• Molar Refractivity: 113.1595 cm^3
• Polarizability: 39.03114 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.03
• LOG S: -3.61
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4