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

• ChemBase ID: 681350
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: n1[nH]c2c(c1CNC(=O)C(N1CCOCC1)c1cnccc1)CCCCC2
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H27N5O2/c26-20(22-14-18-16-6-2-1-3-7-17(16)23-24-18)19(15-5-4-8-21-13-15)25-9-11-27-12-10-25/h4-5,8,13,19H,1-3,6-7,9-12,14H2,(H,22,26)(H,23,24)
• InChIKey: GWBBKFGXSGUHSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2819413
• LogD (pH = 7.4): 1.3551747
• Log P: 1.3561883
• Molar Refractivity: 103.9596 cm^3
• Polarizability: 39.743004 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.245938

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.14
• LOG S: -1.57
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 5