N-[2-(7-{[4-(pyrrolidin-1-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]furan-3-carboxamide

• ChemBase ID: 393368
• Molecular Formular: C24H30N6O2
• Molecular Mass: 434.534
• Monoisotopic Mass: 434.24302423
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(CC2)Cc1ccc(N2CCCC2)cc1
• Canonical SMILES: O=C(c1cocc1)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C24H30N6O2/c31-24(20-9-16-32-18-20)25-10-7-22-26-27-23-8-13-28(14-15-30(22)23)17-19-3-5-21(6-4-19)29-11-1-2-12-29/h3-6,9,16,18H,1-2,7-8,10-15,17H2,(H,25,31)
• InChIKey: ZBVAFYDXSGPXES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(7-{[4-(pyrrolidin-1-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]furan-3-carboxamide
• IUPAC Traditional name: N-[2-(7-{[4-(pyrrolidin-1-yl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]furan-3-carboxamide
• Synonyms: N-(2-{7-[4-(1-pyrrolidinyl)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.037602
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9406956
• LogD (pH = 7.4): 0.9230429
• Log P: 1.6855799
• Molar Refractivity: 126.4355 cm^3
• Polarizability: 46.46571 Å^3
• Polar Surface Area: 79.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.0
• LOG S: -5.0
• Polar Surface Area: 79.43 Å^2
• Rotatable Bonds: 7