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

• ChemBase ID: 660103
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1cc(n2nccc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NC(c1nnc2n1CCNCC2)C
• InChI: InChI=1S/C18H21N7O/c1-13(17-23-22-16-6-8-19-9-11-24(16)17)21-18(26)14-4-2-5-15(12-14)25-10-3-7-20-25/h2-5,7,10,12-13,19H,6,8-9,11H2,1H3,(H,21,26)
• InChIKey: AYHYPSFKDVCTFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-yl)-N-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• IUPAC Traditional name: 3-(pyrazol-1-yl)-N-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• Synonyms: 3-(1H-pyrazol-1-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095082
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6877015
• LogD (pH = 7.4): -1.2026145
• Log P: 0.34154195
• Molar Refractivity: 100.2014 cm^3
• Polarizability: 37.45793 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.17
• LOG S: -3.22
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 4