(3R,4R)-4-(azepan-1-yl)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol

• ChemBase ID: 597067
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CC[C@H]([C@@H](C1)O)N1CCCCCC1
• InChI: InChI=1S/C19H31N5O2/c1-22-10-6-15-14(12-22)18(21-20-15)19(26)24-11-7-16(17(25)13-24)23-8-4-2-3-5-9-23/h16-17,25H,2-13H2,1H3,(H,20,21)/t16-,17-/m1/s1
• InChIKey: HCTRBJWTJHNAND-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(azepan-1-yl)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(azepan-1-yl)-1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(1-azepanyl)-1-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.057482
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.6892314
• LogD (pH = 7.4): -2.0319498
• Log P: -0.20959964
• Molar Refractivity: 103.3766 cm^3
• Polarizability: 39.0186 Å^3
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.63
• LOG S: -2.61
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 2