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

• ChemBase ID: 394834
• Molecular Formular: C23H30N6O2
• Molecular Mass: 422.5233
• Monoisotopic Mass: 422.24302423
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(C(=O)/C=C/c1ccncc1)CC2
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)C(=O)/C=C/c1ccncc1
• InChI: InChI=1S/C23H30N6O2/c30-22(7-6-18-8-12-24-13-9-18)28-15-11-21-27-26-20(29(21)17-16-28)10-14-25-23(31)19-4-2-1-3-5-19/h6-9,12-13,19H,1-5,10-11,14-17H2,(H,25,31)/b7-6+
• InChIKey: XHMSVAVEUQPPNV-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467089
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8049343
• LogD (pH = 7.4): 0.9330184
• Log P: 0.93500155
• Molar Refractivity: 120.4021 cm^3
• Polarizability: 45.22228 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.57
• LOG S: -5.3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6