1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase ID: 617787
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H26N6O/c1-14-12-20-6-4-17(14)24-7-3-8-25(11-10-24)19(26)18-15-13-23(2)9-5-16(15)21-22-18/h4,6,12H,3,5,7-11,13H2,1-2H3,(H,21,22)
• InChIKey: YCAMVYZISHQLCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC Traditional name: 1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-(3-methylpyridin-4-yl)-1,4-diazepane
• Synonyms: 5-methyl-3-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.97227
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8319083
• LogD (pH = 7.4): -0.3639645
• Log P: 0.3355668
• Molar Refractivity: 104.3837 cm^3
• Polarizability: 38.142117 Å^3
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.69
• LOG S: -2.5
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 2