1-ethyl-3-(pyrrolidine-1-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 750010
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1sccc1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cccs1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H26N4OS/c1-2-23-17-8-7-14(20-13-15-6-5-11-25-15)12-16(17)18(21-23)19(24)22-9-3-4-10-22/h5-6,11,14,20H,2-4,7-10,12-13H2,1H3
• InChIKey: PQFQUNBQDKREQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(pyrrolidine-1-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-ethyl-3-(pyrrolidine-1-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-ethyl-3-(1-pyrrolidinylcarbonyl)-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42468962
• LogD (pH = 7.4): 1.0014406
• Log P: 2.6402364
• Molar Refractivity: 112.8686 cm^3
• Polarizability: 38.320072 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -4.46
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4