N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-3-(2-methyl-1H-indol-1-yl)propanamide

• ChemBase ID: 614697
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(CCn1c(C)cc2c1cccc2)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C21H26N4O/c1-16-13-18-5-3-4-6-19(18)25(16)11-7-20(26)23-14-21(8-9-21)15-24-12-10-22-17(24)2/h3-6,10,12-13H,7-9,11,14-15H2,1-2H3,(H,23,26)
• InChIKey: LZLVZADNKGDPBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-3-(2-methyl-1H-indol-1-yl)propanamide
• IUPAC Traditional name: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-3-(2-methylindol-1-yl)propanamide
• Synonyms: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-3-(2-methyl-1H-indol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.943632
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2125218
• LogD (pH = 7.4): 1.9815172
• Log P: 2.2248752
• Molar Refractivity: 102.8975 cm^3
• Polarizability: 40.694206 Å^3
• Polar Surface Area: 51.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.29
• LOG S: -4.57
• Polar Surface Area: 51.85 Å^2
• Rotatable Bonds: 7