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

• ChemBase ID: 816710
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H20N6O2/c1-28-15-7-4-6-14(12-15)19-16(13-22-24-19)20(27)21-10-5-11-26-18-9-3-2-8-17(18)23-25-26/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,21,27)(H,22,24)
• InChIKey: HRBYOAMYVBXZEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.761638
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.540492
• LogD (pH = 7.4): 2.5386727
• Log P: 2.5405436
• Molar Refractivity: 117.1184 cm^3
• Polarizability: 42.00717 Å^3
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.24
• LOG S: -3.86
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 7