N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-3-methyl-1H-indole-2-carboxamide

• ChemBase ID: 766263
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)NCC1CN(Cc2nc[nH]c2)CC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)cccc2)NCC1CCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C19H23N5O/c1-13-16-4-2-3-5-17(16)23-18(13)19(25)21-8-14-6-7-24(10-14)11-15-9-20-12-22-15/h2-5,9,12,14,23H,6-8,10-11H2,1H3,(H,20,22)(H,21,25)
• InChIKey: NSXJDUSZCRSMGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-3-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-3-methyl-1H-indole-2-carboxamide
• Synonyms: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-3-methyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.820706
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.69598556
• LogD (pH = 7.4): 0.86291
• Log P: 1.3516166
• Molar Refractivity: 98.6528 cm^3
• Polarizability: 38.395332 Å^3
• Polar Surface Area: 76.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.75
• LOG S: -3.15
• Polar Surface Area: 76.81 Å^2
• Rotatable Bonds: 5