(1s,4s)-4-(4-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)cyclohexan-1-amine

• ChemBase ID: 755571
• Molecular Formular: C19H29N7O
• Molecular Mass: 371.47986
• Monoisotopic Mass: 371.24335858
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N1CCC(Cn2ncc(c2)C)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCC(CC1)Cn1ncc(c1)C
• InChI: InChI=1S/C19H29N7O/c1-14-10-21-25(11-14)12-15-6-8-24(9-7-15)19(27)18-13-26(23-22-18)17-4-2-16(20)3-5-17/h10-11,13,15-17H,2-9,12,20H2,1H3/t16-,17+
• InChIKey: ZRNHEKNIPKIOKO-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-(4-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)cyclohexan-1-amine
• IUPAC Traditional name: (1s,4s)-4-(4-{4-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl}-1,2,3-triazol-1-yl)cyclohexan-1-amine
• Synonyms: cis-4-[4-({4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8065183
• LogD (pH = 7.4): -1.5196444
• Log P: 1.2215077
• Molar Refractivity: 126.443 cm^3
• Polarizability: 39.301136 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: 5
• H Donor: 1
• Log P: -0.59
• LOG S: -2.71
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 4