1-(pyridin-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 520560
• Molecular Formular: C20H24N6S
• Molecular Mass: 380.50976
• Monoisotopic Mass: 380.1783158
• SMILES: n1(c2c(cn1)C(NCc1sc(nc1)N1CCCC1)CCC2)c1ncccc1
• Canonical SMILES: C1CCN(C1)c1ncc(s1)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C20H24N6S/c1-2-9-21-19(8-1)26-18-7-5-6-17(16(18)14-24-26)22-12-15-13-23-20(27-15)25-10-3-4-11-25/h1-2,8-9,13-14,17,22H,3-7,10-12H2
• InChIKey: FINHEQLVQLXAAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: 1-(pyridin-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: 1-(2-pyridinyl)-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0919507
• LogD (pH = 7.4): 2.8198678
• Log P: 3.4608815
• Molar Refractivity: 109.0856 cm^3
• Polarizability: 40.900764 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.75
• LOG S: -4.86
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5