2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}thiophen-3-amine

• ChemBase ID: 484498
• Molecular Formular: C17H21N7OS
• Molecular Mass: 371.45994
• Monoisotopic Mass: 371.15282933
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2c(ccs2)N)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1sccc1N)Cn1cncc1
• InChI: InChI=1S/C17H21N7OS/c1-22-14(10-23-7-5-19-11-23)20-21-16(22)12-3-2-6-24(9-12)17(25)15-13(18)4-8-26-15/h4-5,7-8,11-12H,2-3,6,9-10,18H2,1H3
• InChIKey: KSAIKJHIUCBMBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}thiophen-3-amine
• IUPAC Traditional name: 2-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl}thiophen-3-amine
• Synonyms: 2-({3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)thiophen-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.07599698
• LogD (pH = 7.4): 0.5407586
• Log P: 0.601468
• Molar Refractivity: 102.4618 cm^3
• Polarizability: 36.963436 Å^3
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.19
• LOG S: -3.38
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 4