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

• ChemBase ID: 590149
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)C1OCCNC1)C
• Canonical SMILES: CN(C(=O)C1OCCNC1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C15H24N4O2/c1-19(15(20)14-9-16-7-8-21-14)10-13-11-5-3-2-4-6-12(11)17-18-13/h14,16H,2-10H2,1H3,(H,17,18)
• InChIKey: JYUNVVMFUQKBGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.420069
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5034288
• LogD (pH = 7.4): 0.19307433
• Log P: 0.69001573
• Molar Refractivity: 81.1059 cm^3
• Polarizability: 31.06279 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.35
• LOG S: -2.94
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 3