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

• ChemBase ID: 560004
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)CC(c1ncccc1)c1ccncc1)C
• Canonical SMILES: CN(C(=O)CC(c1ccccn1)c1ccncc1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C23H27N5O/c1-28(16-22-18-7-3-2-4-9-21(18)26-27-22)23(29)15-19(17-10-13-24-14-11-17)20-8-5-6-12-25-20/h5-6,8,10-14,19H,2-4,7,9,15-16H2,1H3,(H,26,27)
• InChIKey: XJMDODXSSHUROU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4213085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4537742
• LogD (pH = 7.4): 2.5805018
• Log P: 2.582379
• Molar Refractivity: 113.4066 cm^3
• Polarizability: 43.25743 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.26
• LOG S: -2.67
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6