4-cyano-1-methyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1H-pyrrole-2-carboxamide

• ChemBase ID: 721923
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: c1(n(cc(c1)C#N)C)C(=O)NC1(CN2CCCC2)CCCCC1
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)NC1(CCCCC1)CN1CCCC1)C
• InChI: InChI=1S/C18H26N4O/c1-21-13-15(12-19)11-16(21)17(23)20-18(7-3-2-4-8-18)14-22-9-5-6-10-22/h11,13H,2-10,14H2,1H3,(H,20,23)
• InChIKey: AHKPNFWWLDHZBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-1-methyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 4-cyano-1-methyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]pyrrole-2-carboxamide
• Synonyms: 4-cyano-1-methyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.361083
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0290271
• LogD (pH = 7.4): 0.4373973
• Log P: 2.2747009
• Molar Refractivity: 91.7516 cm^3
• Polarizability: 34.79262 Å^3
• Polar Surface Area: 61.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.78
• LOG S: -4.13
• Polar Surface Area: 61.06 Å^2
• Rotatable Bonds: 4