N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 778934
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NCc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C20H30N6O/c1-14(2)25-9-6-10-26-15(13-25)11-18(24-26)20(27)21-12-19-16-7-4-3-5-8-17(16)22-23-19/h11,14H,3-10,12-13H2,1-2H3,(H,21,27)(H,22,23)
• InChIKey: PVMHGDAPXXMOPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-5-isopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8579645
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.123728395
• LogD (pH = 7.4): 1.7775555
• Log P: 2.1555338
• Molar Refractivity: 118.941 cm^3
• Polarizability: 40.15413 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.93
• LOG S: -3.55
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4