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

• ChemBase ID: 545493
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1cc(OC)ccc1)C(=O)N1CCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cccc(c1)OC)C(=O)N1CCCC1
• InChI: InChI=1S/C23H30N4O2/c1-3-11-27-21-10-9-18(24-16-17-7-6-8-19(14-17)29-2)15-20(21)22(25-27)23(28)26-12-4-5-13-26/h3,6-8,14,18,24H,1,4-5,9-13,15-16H2,2H3
• InChIKey: FTSKIFQIIFEFDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)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-methoxyphenyl)methyl]-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-N-(3-methoxybenzyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19062816
• LogD (pH = 7.4): 1.0634193
• Log P: 2.9441257
• Molar Refractivity: 126.856 cm^3
• Polarizability: 43.854427 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -4.84
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6