{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 548505
• Molecular Formular: C21H26N8
• Molecular Mass: 390.48474
• Monoisotopic Mass: 390.22804287
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(Cc1cnccc1)CCCn1cncc1)C
• Canonical SMILES: Cc1cc(c(n1n1cnnc1)C)CN(Cc1cccnc1)CCCn1ccnc1
• InChI: InChI=1S/C21H26N8/c1-18-11-21(19(2)29(18)28-16-24-25-17-28)14-27(13-20-5-3-6-22-12-20)9-4-8-26-10-7-23-15-26/h3,5-7,10-12,15-17H,4,8-9,13-14H2,1-2H3
• InChIKey: OQEOUTSWUYLUDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: {[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}[3-(imidazol-1-yl)propyl](pyridin-3-ylmethyl)amine
• Synonyms: N-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-3-(1H-imidazol-1-yl)-N-(pyridin-3-ylmethyl)propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.5387752
• LogD (pH = 7.4): -1.3217585
• Log P: -0.13574685
• Molar Refractivity: 119.3709 cm^3
• Polarizability: 42.82424 Å^3
• Polar Surface Area: 69.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.37
• LOG S: -0.91
• Polar Surface Area: 69.59 Å^2
• Rotatable Bonds: 9