N-cyclopentyl-6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyridazin-3-amine

• ChemBase ID: 784503
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: n1nc(CC2Cc3c(OC2)cccc3)ccc1NC1CCCC1
• Canonical SMILES: C1CCC(C1)Nc1ccc(nn1)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O/c1-4-8-18-15(5-1)11-14(13-23-18)12-17-9-10-19(22-21-17)20-16-6-2-3-7-16/h1,4-5,8-10,14,16H,2-3,6-7,11-13H2,(H,20,22)
• InChIKey: FPBRJFQQPBCPDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyridazin-3-amine
• IUPAC Traditional name: N-cyclopentyl-6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyridazin-3-amine
• Synonyms: N-cyclopentyl-6-(3,4-dihydro-2H-chromen-3-ylmethyl)pyridazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.97339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3186145
• LogD (pH = 7.4): 3.3414888
• Log P: 3.3417883
• Molar Refractivity: 93.8025 cm^3
• Polarizability: 34.917347 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.76
• LOG S: -4.67
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 4