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

• ChemBase ID: 824464
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1n[nH]c3c1CCC3)c2)NCCOC
• Canonical SMILES: COCCNc1nc2c(n1C)ccc(c2)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H24N6O2/c1-25-17-7-6-12(10-15(17)22-19(25)20-8-9-27-2)18(26)21-11-16-13-4-3-5-14(13)23-24-16/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,20,22)(H,21,26)(H,23,24)
• InChIKey: PCILKUXHGOULQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.422671
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.97438323
• LogD (pH = 7.4): 1.5329272
• Log P: 1.5494573
• Molar Refractivity: 105.2414 cm^3
• Polarizability: 39.47388 Å^3
• Polar Surface Area: 96.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.48
• LOG S: -3.15
• Polar Surface Area: 96.86 Å^2
• Rotatable Bonds: 7