N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 835245
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: n1nc2c(n1CCCNC(=O)c1cn(nc1)C(C)C)cccc2
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C16H20N6O/c1-12(2)22-11-13(10-18-22)16(23)17-8-5-9-21-15-7-4-3-6-14(15)19-20-21/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,17,23)
• InChIKey: LIEVWJKYOPSXGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-1-isopropylpyrazole-4-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-isopropyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.417581
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5621818
• LogD (pH = 7.4): 1.5621977
• Log P: 1.5621983
• Molar Refractivity: 110.2744 cm^3
• Polarizability: 33.977203 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -2.84
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6