5-methyl-3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole

• ChemBase ID: 766549
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H26N4OS/c1-14-5-6-17-16(12-14)18(21-20-17)19(24)23-8-3-7-22(9-10-23)13-15-4-2-11-25-15/h2,4,11,14H,3,5-10,12-13H2,1H3,(H,20,21)
• InChIKey: XHRLALNKCSAQIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• IUPAC Traditional name: 5-methyl-3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• Synonyms: 5-methyl-3-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]carbonyl}-4,5,6,7-tetrahydro-2H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.258233
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3950069
• LogD (pH = 7.4): 2.1212194
• Log P: 2.6530464
• Molar Refractivity: 102.5197 cm^3
• Polarizability: 38.39697 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.97
• LOG S: -3.5
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3