1-(2,3-dihydro-1H-inden-2-yl)-4-(1H-imidazol-4-ylmethyl)-1,4-diazepane

• ChemBase ID: 337506
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: N1(C2Cc3c(C2)cccc3)CCN(Cc2nc[nH]c2)CCC1
• Canonical SMILES: C1CN(CCN(C1)C1Cc2c(C1)cccc2)Cc1c[nH]cn1
• InChI: InChI=1S/C18H24N4/c1-2-5-16-11-18(10-15(16)4-1)22-7-3-6-21(8-9-22)13-17-12-19-14-20-17/h1-2,4-5,12,14,18H,3,6-11,13H2,(H,19,20)
• InChIKey: UFESGJIFASSEDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-(1H-imidazol-4-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-(1H-imidazol-4-ylmethyl)-1,4-diazepane
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-(1H-imidazol-4-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9882096
• LogD (pH = 7.4): -0.24533442
• Log P: 1.8975136
• Molar Refractivity: 90.2962 cm^3
• Polarizability: 34.76774 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.56
• LOG S: -1.69
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3