2-(4-methyl-1H-1,3-benzodiazol-2-yl)-N-(1-propyl-1H-1,2,3-triazol-4-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 858226
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(C(=O)Nc2nnn(c2)CCC)CCC1
• Canonical SMILES: CCCn1nnc(c1)NC(=O)N1CCCC1c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H23N7O/c1-3-9-24-11-15(22-23-24)20-18(26)25-10-5-8-14(25)17-19-13-7-4-6-12(2)16(13)21-17/h4,6-7,11,14H,3,5,8-10H2,1-2H3,(H,19,21)(H,20,26)
• InChIKey: CSKFJZBYWZRQJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1H-1,3-benzodiazol-2-yl)-N-(1-propyl-1H-1,2,3-triazol-4-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-(4-methyl-1H-1,3-benzodiazol-2-yl)-N-(1-propyl-1,2,3-triazol-4-yl)pyrrolidine-1-carboxamide
• Synonyms: 2-(4-methyl-1H-benzimidazol-2-yl)-N-(1-propyl-1H-1,2,3-triazol-4-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.812077
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8602607
• LogD (pH = 7.4): 3.0571835
• Log P: 3.0606077
• Molar Refractivity: 111.4152 cm^3
• Polarizability: 38.19313 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.13
• LOG S: -2.74
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 4