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

• ChemBase ID: 391701
• Molecular Formular: C22H26F2N4O
• Molecular Mass: 400.4648464
• Monoisotopic Mass: 400.20746791
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(c(F)ccc1)F)C(=O)N1CCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cccc(c1F)F)C(=O)N1CCCC1
• InChI: InChI=1S/C22H26F2N4O/c1-2-10-28-19-9-8-16(25-14-15-6-5-7-18(23)20(15)24)13-17(19)21(26-28)22(29)27-11-3-4-12-27/h2,5-7,16,25H,1,3-4,8-14H2
• InChIKey: YBSWPAHBRMELGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-difluorophenyl)methyl]-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[(2,3-difluorophenyl)methyl]-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-N-(2,3-difluorobenzyl)-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): 0.57555723
• LogD (pH = 7.4): 2.2456543
• Log P: 3.3872008
• Molar Refractivity: 120.8256 cm^3
• Polarizability: 40.690372 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: 2.3
• LOG S: -6.37
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6