5-methoxy-1,2-dimethyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H-indole-3-carboxamide

• ChemBase ID: 337856
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)NCc1nn3c(c1)CNCCC3)c(n2C)C
• InChI: InChI=1S/C20H25N5O2/c1-13-19(17-10-16(27-3)5-6-18(17)24(13)2)20(26)22-11-14-9-15-12-21-7-4-8-25(15)23-14/h5-6,9-10,21H,4,7-8,11-12H2,1-3H3,(H,22,26)
• InChIKey: JLEPGPSVCXHXDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1,2-dimethyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H-indole-3-carboxamide
• IUPAC Traditional name: 5-methoxy-1,2-dimethyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}indole-3-carboxamide
• Synonyms: 5-methoxy-1,2-dimethyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1H-indole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421937
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.873081
• LogD (pH = 7.4): -0.24458152
• Log P: 1.0124801
• Molar Refractivity: 116.6449 cm^3
• Polarizability: 40.72975 Å^3
• Polar Surface Area: 73.11 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: 1.12
• LOG S: -2.84
• Polar Surface Area: 73.11 Å^2
• Rotatable Bonds: 4