1-ethyl-N-methyl-3-(pyrrolidine-1-carbonyl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 346496
• Molecular Formular: C20H28N4OS
• Molecular Mass: 372.52752
• Monoisotopic Mass: 372.19838254
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1cscc1)C)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1cscc1)C)C(=O)N1CCCC1
• InChI: InChI=1S/C20H28N4OS/c1-3-24-18-7-6-16(22(2)13-15-8-11-26-14-15)12-17(18)19(21-24)20(25)23-9-4-5-10-23/h8,11,14,16H,3-7,9-10,12-13H2,1-2H3
• InChIKey: RHEUWGGAMIOEKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-methyl-3-(pyrrolidine-1-carbonyl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-ethyl-N-methyl-3-(pyrrolidine-1-carbonyl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-ethyl-N-methyl-3-(1-pyrrolidinylcarbonyl)-N-(3-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.21686302
• LogD (pH = 7.4): 1.4466866
• Log P: 2.890845
• Molar Refractivity: 118.3792 cm^3
• Polarizability: 40.15574 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.41
• LOG S: -4.2
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4