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

• ChemBase ID: 329196
• Molecular Formular: C22H27FN4O
• Molecular Mass: 382.4743832
• Monoisotopic Mass: 382.21688972
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1cc(F)ccc1)C(=O)N1CCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cccc(c1)F)C(=O)N1CCCC1
• InChI: InChI=1S/C22H27FN4O/c1-2-10-27-20-9-8-18(24-15-16-6-5-7-17(23)13-16)14-19(20)21(25-27)22(28)26-11-3-4-12-26/h2,5-7,13,18,24H,1,3-4,8-12,14-15H2
• InChIKey: XGKNDYGXJMPLRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluorophenyl)methyl]-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[(3-fluorophenyl)methyl]-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-N-(3-fluorobenzyl)-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): 0.1359534
• LogD (pH = 7.4): 1.4667516
• Log P: 3.244499
• Molar Refractivity: 120.6092 cm^3
• Polarizability: 40.994457 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: 2.22
• LOG S: -5.35
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6