N-(2-{7-[3-(5-methylfuran-2-yl)butyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-3-carboxamide

• ChemBase ID: 404963
• Molecular Formular: C23H30N6O2
• Molecular Mass: 422.5233
• Monoisotopic Mass: 422.24302423
• SMILES: n12c(nnc1CCNC(=O)c1cnccc1)CCN(CC2)CCC(c1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCn2c(CC1)nnc2CCNC(=O)c1cccnc1)C
• InChI: InChI=1S/C23H30N6O2/c1-17(20-6-5-18(2)31-20)8-12-28-13-9-22-27-26-21(29(22)15-14-28)7-11-25-23(30)19-4-3-10-24-16-19/h3-6,10,16-17H,7-9,11-15H2,1-2H3,(H,25,30)
• InChIKey: HIZKWWSOKIZBNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-[3-(5-methylfuran-2-yl)butyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{7-[3-(5-methylfuran-2-yl)butyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-3-carboxamide
• Synonyms: N-(2-{7-[3-(5-methyl-2-furyl)butyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.841567
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.636482
• LogD (pH = 7.4): 0.14279622
• Log P: 1.0159237
• Molar Refractivity: 121.3178 cm^3
• Polarizability: 45.008183 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.07
• LOG S: -5.16
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 8