2-amino-6-cyclopropyl-4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile

• ChemBase ID: 784290
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: c1(c2c(c(nc(c2)C2CC2)N)C#N)c(n[nH]c1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1n[nH]cc1c1cc(nc(c1C#N)N)C1CC1
• InChI: InChI=1S/C20H19N5O2/c1-26-17-6-5-12(7-18(17)27-2)19-15(10-23-25-19)13-8-16(11-3-4-11)24-20(22)14(13)9-21/h5-8,10-11H,3-4H2,1-2H3,(H2,22,24)(H,23,25)
• InChIKey: SGGKRSLDCRMAJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-cyclopropyl-4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-cyclopropyl-4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile
• Synonyms: 2-amino-6-cyclopropyl-4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.51353
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.9557672
• LogD (pH = 7.4): 2.957488
• Log P: 2.95751
• Molar Refractivity: 103.1415 cm^3
• Polarizability: 40.881893 Å^3
• Polar Surface Area: 109.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.12
• LOG S: -4.76
• Polar Surface Area: 109.84 Å^2
• Rotatable Bonds: 5