N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide

• ChemBase ID: 402457
• Molecular Formular: C16H23N5OS
• Molecular Mass: 333.45172
• Monoisotopic Mass: 333.16233138
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)CSc1n(ccn1)C)C
• Canonical SMILES: CN(C(=O)CSc1nccn1C)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C16H23N5OS/c1-20-9-8-17-16(20)23-11-15(22)21(2)10-14-12-6-4-3-5-7-13(12)18-19-14/h8-9H,3-7,10-11H2,1-2H3,(H,18,19)
• InChIKey: LKLBUVZZRMZAAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-[(1-methylimidazol-2-yl)sulfanyl]acetamide
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-2-[(1-methyl-1H-imidazol-2-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421084
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8097748
• LogD (pH = 7.4): 1.9665082
• Log P: 1.9690235
• Molar Refractivity: 93.882 cm^3
• Polarizability: 35.28112 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: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -4.55
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5