N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase ID: 836608
• Molecular Formular: C21H22N4OS
• Molecular Mass: 378.49058
• Monoisotopic Mass: 378.15143234
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)c1scc2c1CCCC2
• Canonical SMILES: O=C(c1scc2c1CCCC2)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C21H22N4OS/c26-21(20-15-7-2-1-6-14(15)13-27-20)24-17-8-5-9-18-16(17)12-23-25(18)19-10-3-4-11-22-19/h3-4,10-13,17H,1-2,5-9H2,(H,24,26)
• InChIKey: LUQGVQCUEYGOPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC Traditional name: N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• Synonyms: N-[1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.875124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.352545
• LogD (pH = 7.4): 4.3526597
• Log P: 4.352661
• Molar Refractivity: 107.7494 cm^3
• Polarizability: 39.965664 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.58
• LOG S: -6.53
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3