5-(cyclopentylamino)-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 697399
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1CCCC1)C(=O)NCc1ccncc1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1CCCC1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C21H29N5O/c1-2-26-19-8-7-17(24-16-5-3-4-6-16)13-18(19)20(25-26)21(27)23-14-15-9-11-22-12-10-15/h9-12,16-17,24H,2-8,13-14H2,1H3,(H,23,27)
• InChIKey: VJCZTMVGDWHSCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(cyclopentylamino)-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-(cyclopentylamino)-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-(cyclopentylamino)-1-ethyl-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223252
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0942546
• LogD (pH = 7.4): -0.29093575
• Log P: 2.234911
• Molar Refractivity: 117.7973 cm^3
• Polarizability: 40.599693 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.02
• LOG S: -4.67
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5