N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 780970
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1n[nH]c2c1CCCCC2)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C18H27N5O/c1-12-14(13(2)23(3)22-12)9-10-18(24)19-11-17-15-7-5-4-6-8-16(15)20-21-17/h4-11H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: PRKUHYKBPJYICI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(trimethylpyrazol-4-yl)propanamide
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.098119
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9995
• LogD (pH = 7.4): 2.0021
• Log P: 2.0021334
• Molar Refractivity: 107.2226 cm^3
• Polarizability: 35.7217 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.08
• LOG S: -3.38
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5