5-[(1-benzothiophen-2-ylmethyl)amino]-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 775037
• Molecular Formular: C25H27N5OS
• Molecular Mass: 445.57978
• Monoisotopic Mass: 445.19363151
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1sc2c(c1)cccc2)C(=O)NCc1ccncc1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cc2c(s1)cccc2)C(=O)NCc1ccncc1
• InChI: InChI=1S/C25H27N5OS/c1-2-30-22-8-7-19(27-16-20-13-18-5-3-4-6-23(18)32-20)14-21(22)24(29-30)25(31)28-15-17-9-11-26-12-10-17/h3-6,9-13,19,27H,2,7-8,14-16H2,1H3,(H,28,31)
• InChIKey: JWTVHWLOOXQMTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1-benzothiophen-2-ylmethyl)amino]-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-[(1-benzothiophen-2-ylmethyl)amino]-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-[(1-benzothien-2-ylmethyl)amino]-1-ethyl-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223227
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3750699
• LogD (pH = 7.4): 1.7576101
• Log P: 3.6131465
• Molar Refractivity: 139.1209 cm^3
• Polarizability: 49.722343 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.07
• LOG S: -6.44
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6