(2,1,3-benzothiadiazol-5-ylmethyl)({5-[(2E)-but-2-en-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methylamine

• ChemBase ID: 469901
• Molecular Formular: C20H26N6S
• Molecular Mass: 382.52564
• Monoisotopic Mass: 382.19396586
• SMILES: c12n(nc(c1)CN(Cc1cc3c(nsn3)cc1)C)CCCN(C2)C/C=C/C
• Canonical SMILES: C/C=C/CN1CCCn2c(C1)cc(n2)CN(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C20H26N6S/c1-3-4-8-25-9-5-10-26-18(15-25)12-17(21-26)14-24(2)13-16-6-7-19-20(11-16)23-27-22-19/h3-4,6-7,11-12H,5,8-10,13-15H2,1-2H3/b4-3+
• InChIKey: WWRPEBQEHXPURV-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzothiadiazol-5-ylmethyl)({5-[(2E)-but-2-en-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methylamine
• IUPAC Traditional name: (2,1,3-benzothiadiazol-5-ylmethyl)({5-[(2E)-but-2-en-1-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methylamine
• Synonyms: (2,1,3-benzothiadiazol-5-ylmethyl)({5-[(2E)-2-buten-1-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.52599156
• LogD (pH = 7.4): 2.4095087
• Log P: 3.159794
• Molar Refractivity: 124.2297 cm^3
• Polarizability: 43.452614 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.78
• LOG S: -3.35
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6