N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-fluoro-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 598021
• Molecular Formular: C18H20FN5O
• Molecular Mass: 341.3827032
• Monoisotopic Mass: 341.16518851
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1F)cccc2)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C18H20FN5O/c1-23(11-14-12-7-3-2-4-8-13(12)21-22-14)18(25)16-17(19)24-10-6-5-9-15(24)20-16/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,21,22)
• InChIKey: VWSAKGCUZSDMBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-fluoro-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-fluoro-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: 3-fluoro-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2457194
• LogD (pH = 7.4): 2.2459016
• Log P: 2.2459037
• Molar Refractivity: 94.4996 cm^3
• Polarizability: 34.241108 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.98
• LOG S: -3.38
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 3