3-(2-phenylethyl)-7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 465556
• Molecular Formular: C24H32N4
• Molecular Mass: 376.53768
• Monoisotopic Mass: 376.26269704
• SMILES: n12c(nnc1CCc1ccccc1)CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C24H32N4/c1-19(2)22-11-8-21(9-12-22)18-27-15-14-24-26-25-23(28(24)17-16-27)13-10-20-6-4-3-5-7-20/h3-8,22H,1,9-18H2,2H3/t22-/m1/s1
• InChIKey: GYWHBKAVGKXEOX-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethyl)-7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 3-(2-phenylethyl)-7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-3-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5440145
• LogD (pH = 7.4): 3.3134356
• Log P: 4.057643
• Molar Refractivity: 118.4831 cm^3
• Polarizability: 44.628918 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.38
• LOG S: -5.59
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6