N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 374238
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: c1(C(=O)N(Cc2n[nH]c3c2CCCCC3)C)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C17H25N5O/c1-3-7-12-10-15(20-18-12)17(23)22(2)11-16-13-8-5-4-6-9-14(13)19-21-16/h10H,3-9,11H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: DVUUTLBBFDZKAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.76636
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5426872
• LogD (pH = 7.4): 2.5411222
• Log P: 2.5429435
• Molar Refractivity: 92.2066 cm^3
• Polarizability: 33.835545 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 1.98
• LOG S: -3.19