3-(4-methyl-1,3-thiazol-5-yl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide

• ChemBase ID: 338590
• Molecular Formular: C18H27N5OS
• Molecular Mass: 361.50488
• Monoisotopic Mass: 361.19363151
• SMILES: c12n(nc(c1)CNC(=O)CCc1c(ncs1)C)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)CCc1scnc1C
• InChI: InChI=1S/C18H27N5OS/c1-3-7-22-8-4-9-23-16(12-22)10-15(21-23)11-19-18(24)6-5-17-14(2)20-13-25-17/h10,13H,3-9,11-12H2,1-2H3,(H,19,24)
• InChIKey: RABWNDKUMWBZIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.188623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6745822
• LogD (pH = 7.4): 0.0633131
• Log P: 1.2578667
• Molar Refractivity: 112.0065 cm^3
• Polarizability: 38.45351 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.52
• LOG S: -2.28
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7