N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-methoxy-N-methyl-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 538701
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(C(=O)N(Cc2c3c(n[nH]2)CCC3)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N(Cc1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C18H22N4O2/c1-22(10-16-12-6-4-8-15(12)20-21-16)18(23)13-9-11-5-3-7-14(11)19-17(13)24-2/h9H,3-8,10H2,1-2H3,(H,20,21)
• InChIKey: PZIHBFKSOOKEQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-methoxy-N-methyl-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-methoxy-N-methyl-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-methoxy-N-methyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.661697
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2009032
• LogD (pH = 7.4): 2.2021968
• Log P: 2.2022133
• Molar Refractivity: 92.6419 cm^3
• Polarizability: 34.169193 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -3.4
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4