5-{[2-(diethylamino)ethyl]amino}-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 573684
• Molecular Formular: C20H31N5OS
• Molecular Mass: 389.55804
• Monoisotopic Mass: 389.22493164
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCN(CC)CC)C(=O)NCc1sccc1
• Canonical SMILES: CCN(CCNC1CCc2c(C1)c(nn2C)C(=O)NCc1cccs1)CC
• InChI: InChI=1S/C20H31N5OS/c1-4-25(5-2)11-10-21-15-8-9-18-17(13-15)19(23-24(18)3)20(26)22-14-16-7-6-12-27-16/h6-7,12,15,21H,4-5,8-11,13-14H2,1-3H3,(H,22,26)
• InChIKey: FSPOJXYKAYRODZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(diethylamino)ethyl]amino}-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-{[2-(diethylamino)ethyl]amino}-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-{[2-(diethylamino)ethyl]amino}-1-methyl-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.126093
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3042457
• LogD (pH = 7.4): 0.1130306
• Log P: 2.3862154
• Molar Refractivity: 123.1986 cm^3
• Polarizability: 42.411503 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.18
• LOG S: -3.99
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6