N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 535972
• Molecular Formular: C18H19N7O
• Molecular Mass: 349.38976
• Monoisotopic Mass: 349.16510826
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C18H19N7O/c1-24-10-4-8-16(24)14-12-15(21-20-14)18(26)19-9-5-11-25-17-7-3-2-6-13(17)22-23-25/h2-4,6-8,10,12H,5,9,11H2,1H3,(H,19,26)(H,20,21)
• InChIKey: QWVLNPZMWULMEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.377611
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8417059
• LogD (pH = 7.4): 1.8373401
• Log P: 1.8417773
• Molar Refractivity: 110.0657 cm^3
• Polarizability: 38.951214 Å^3
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.96
• LOG S: -2.57
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 6