1-(2-methylpropyl)-N,N-bis(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 723866
• Molecular Formular: C22H34N4O
• Molecular Mass: 370.53156
• Monoisotopic Mass: 370.27326173
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(CC=C)CC=C)C(=O)N1CCCC1
• Canonical SMILES: C=CCN(C1CCc2c(C1)c(nn2CC(C)C)C(=O)N1CCCC1)CC=C
• InChI: InChI=1S/C22H34N4O/c1-5-11-24(12-6-2)18-9-10-20-19(15-18)21(23-26(20)16-17(3)4)22(27)25-13-7-8-14-25/h5-6,17-18H,1-2,7-16H2,3-4H3
• InChIKey: NKJBTXVZJOVUDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-N,N-bis(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-(2-methylpropyl)-N,N-bis(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N,N-diallyl-1-isobutyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0955963
• LogD (pH = 7.4): 2.8697295
• Log P: 3.7359247
• Molar Refractivity: 123.9818 cm^3
• Polarizability: 42.476784 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.82
• LOG S: -3.53
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7