N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 326426
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1n[nH]c2c1CCC2)CCc1ccccn1
• InChI: InChI=1S/C21H24N6O/c1-27(13-10-16-7-2-3-11-22-16)20-15(6-5-12-23-20)14-24-21(28)19-17-8-4-9-18(17)25-26-19/h2-3,5-7,11-12H,4,8-10,13-14H2,1H3,(H,24,28)(H,25,26)
• InChIKey: SUOBLXXELQPFSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.021941
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5791118
• LogD (pH = 7.4): 2.513555
• Log P: 2.5439632
• Molar Refractivity: 110.0919 cm^3
• Polarizability: 40.43831 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.17
• LOG S: -5.67
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 7