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

• ChemBase ID: 783777
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C18H27N5O/c1-4-8-13-11-17(23(3)21-13)18(24)22(2)12-16-14-9-6-5-7-10-15(14)19-20-16/h11H,4-10,12H2,1-3H3,(H,19,20)
• InChIKey: WRLUWCTVXMFHEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6664188
• LogD (pH = 7.4): 2.6666172
• Log P: 2.6666195
• Molar Refractivity: 107.4226 cm^3
• Polarizability: 35.59401 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -3.17
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5