N-[1-({[3-(1H-1,2,3-benzotriazol-1-yl)propyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

• ChemBase ID: 468288
• Molecular Formular: C23H25N7O3
• Molecular Mass: 447.4897
• Monoisotopic Mass: 447.2018877
• SMILES: n1nc2c(n1CCCNC(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1)cccc2
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCCCn1nnc2c1cccc2)CCOc1ccccc1
• InChI: InChI=1S/C23H25N7O3/c31-22(11-14-33-19-7-2-1-3-8-19)26-18-15-25-29(16-18)17-23(32)24-12-6-13-30-21-10-5-4-9-20(21)27-28-30/h1-5,7-10,15-16H,6,11-14,17H2,(H,24,32)(H,26,31)
• InChIKey: OSUDLDPPXMTRRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({[3-(1H-1,2,3-benzotriazol-1-yl)propyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide
• IUPAC Traditional name: N-[1-({[3-(1,2,3-benzotriazol-1-yl)propyl]carbamoyl}methyl)pyrazol-4-yl]-3-phenoxypropanamide
• Synonyms: N-[1-(2-{[3-(1H-1,2,3-benzotriazol-1-yl)propyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.771375
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6008209
• LogD (pH = 7.4): 1.6008245
• Log P: 1.6008424
• Molar Refractivity: 145.4599 cm^3
• Polarizability: 47.588108 Å^3
• Polar Surface Area: 115.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 2.33
• LOG S: -5.47
• Polar Surface Area: 115.96 Å^2
• Rotatable Bonds: 11