N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 753366
• Molecular Formular: C16H19N5OS
• Molecular Mass: 329.41996
• Monoisotopic Mass: 329.13103125
• SMILES: n1nc2c(n1CCCNC(=O)CCc1c(ncs1)C)cccc2
• Canonical SMILES: O=C(CCc1scnc1C)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C16H19N5OS/c1-12-15(23-11-18-12)7-8-16(22)17-9-4-10-21-14-6-3-2-5-13(14)19-20-21/h2-3,5-6,11H,4,7-10H2,1H3,(H,17,22)
• InChIKey: QLHCXFQPJAMLKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.366463
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7079542
• LogD (pH = 7.4): 1.7082874
• Log P: 1.7082916
• Molar Refractivity: 100.594 cm^3
• Polarizability: 35.153645 Å^3
• Polar Surface Area: 72.7 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: 1.24
• LOG S: -2.66
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7