N-(1H-indazol-5-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 569050
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CCC1)Nc1cc2c([nH]nc2)cc1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccnc1)Nc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C19H22N6O/c26-19(22-17-4-5-18-16(11-17)13-21-23-18)25-8-2-7-24(9-10-25)14-15-3-1-6-20-12-15/h1,3-6,11-13H,2,7-10,14H2,(H,21,23)(H,22,26)
• InChIKey: YACIGJAYSUCZQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indazol-5-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(1H-indazol-5-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-1H-indazol-5-yl-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.113349
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.83479
• LogD (pH = 7.4): 0.75992996
• Log P: 1.0617046
• Molar Refractivity: 102.7774 cm^3
• Polarizability: 39.354095 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.78
• LOG S: -1.12
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 3