N-({7-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)cyclopropanecarboxamide

• ChemBase ID: 314256
• Molecular Formular: C20H22FN5O2
• Molecular Mass: 383.4193832
• Monoisotopic Mass: 383.17575319
• SMILES: n12c(nnc1CCN(C(=O)/C=C/c1ccc(F)cc1)CC2)CNC(=O)C1CC1
• Canonical SMILES: Fc1ccc(cc1)/C=C/C(=O)N1CCn2c(CC1)nnc2CNC(=O)C1CC1
• InChI: InChI=1S/C20H22FN5O2/c21-16-6-1-14(2-7-16)3-8-19(27)25-10-9-17-23-24-18(26(17)12-11-25)13-22-20(28)15-4-5-15/h1-3,6-8,15H,4-5,9-13H2,(H,22,28)/b8-3+
• InChIKey: JZOFFMIXOGMWEG-FPYGCLRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)cyclopropanecarboxamide
• IUPAC Traditional name: N-({7-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)cyclopropanecarboxamide
• Synonyms: N-({7-[(2E)-3-(4-fluorophenyl)-2-propenoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.144393
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7246007
• LogD (pH = 7.4): 0.72465575
• Log P: 0.7246572
• Molar Refractivity: 104.273 cm^3
• Polarizability: 38.458237 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.29
• LOG S: -4.84
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5