{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]methylamine

• ChemBase ID: 843754
• Molecular Formular: C18H23N5
• Molecular Mass: 309.40872
• Monoisotopic Mass: 309.19534576
• SMILES: c1(c2c(n[nH]1)CCC2)CN(Cc1nc2c([nH]1)c(c(cc2)C)C)C
• Canonical SMILES: CN(Cc1[nH]nc2c1CCC2)Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C18H23N5/c1-11-7-8-15-18(12(11)2)20-17(19-15)10-23(3)9-16-13-5-4-6-14(13)21-22-16/h7-8H,4-6,9-10H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: KBAXREKMDKXXBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]methylamine
• IUPAC Traditional name: {2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]methylamine
• Synonyms: 1-(6,7-dimethyl-1H-benzimidazol-2-yl)-N-methyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.0742
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2755804
• LogD (pH = 7.4): 3.0966818
• Log P: 3.1311698
• Molar Refractivity: 93.5555 cm^3
• Polarizability: 36.281258 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.77
• LOG S: -2.81
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 4