N-methyl-4-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,3-thiazol-2-amine

• ChemBase ID: 452220
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: c1(nc(sc1)NC)C(=O)N1CCC(c2c(c3cc(ccc3)C)cn[nH]2)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C20H23N5OS/c1-13-4-3-5-15(10-13)16-11-22-24-18(16)14-6-8-25(9-7-14)19(26)17-12-27-20(21-2)23-17/h3-5,10-12,14H,6-9H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: RXBHSBAACVHXAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,3-thiazol-2-amine
• IUPAC Traditional name: N-methyl-4-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-1,3-thiazol-2-amine
• Synonyms: N-methyl-4-({4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.284642
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0509026
• LogD (pH = 7.4): 3.0509758
• Log P: 3.0509768
• Molar Refractivity: 110.0382 cm^3
• Polarizability: 41.511745 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.85
• LOG S: -3.55
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4