4-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)-N-(furan-2-ylmethyl)pyridine-2-carboxamide

• ChemBase ID: 866122
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(n[nH]c2c1CCC2)CN(c1cc(C(=O)NCc2occc2)ncc1)C
• Canonical SMILES: CN(c1ccnc(c1)C(=O)NCc1ccco1)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H21N5O2/c1-24(12-18-15-5-2-6-16(15)22-23-18)13-7-8-20-17(10-13)19(25)21-11-14-4-3-9-26-14/h3-4,7-10H,2,5-6,11-12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: OSWUWSGTFDQAFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)-N-(furan-2-ylmethyl)pyridine-2-carboxamide
• IUPAC Traditional name: 4-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)-N-(furan-2-ylmethyl)pyridine-2-carboxamide
• Synonyms: N-(2-furylmethyl)-4-[methyl(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3075075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9301013
• LogD (pH = 7.4): 1.9895918
• Log P: 1.9904119
• Molar Refractivity: 99.6268 cm^3
• Polarizability: 36.446625 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.85
• LOG S: -4.2
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 6