N-[(5-chlorothiophen-2-yl)methyl]-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 645128
• Molecular Formular: C20H27ClN4OS
• Molecular Mass: 406.97258
• Monoisotopic Mass: 406.15941018
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1sc(cc1)Cl)C(=O)N1CCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1ccc(s1)Cl)C(=O)N1CCCC1
• InChI: InChI=1S/C20H27ClN4OS/c1-2-9-25-17-7-5-14(22-13-15-6-8-18(21)27-15)12-16(17)19(23-25)20(26)24-10-3-4-11-24/h6,8,14,22H,2-5,7,9-13H2,1H3
• InChIKey: DLBISMVUCVWOLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chlorothiophen-2-yl)methyl]-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[(5-chlorothiophen-2-yl)methyl]-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-[(5-chloro-2-thienyl)methyl]-1-propyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9948755
• LogD (pH = 7.4): 2.5831342
• Log P: 3.9327996
• Molar Refractivity: 121.3573 cm^3
• Polarizability: 42.107365 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.23
• LOG S: -5.94
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4