1-(cyclopropylmethyl)-5-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 722058
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nc(nc1)C(C)C)C)C2)CC1CC1)C(=O)O
• Canonical SMILES: O=C(c1cnc(nc1C)C(C)C)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C20H25N5O3/c1-11(2)18-21-8-14(12(3)22-18)19(26)24-7-6-16-15(10-24)17(20(27)28)23-25(16)9-13-4-5-13/h8,11,13H,4-7,9-10H2,1-3H3,(H,27,28)
• InChIKey: YLUGZYDBSSIXID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(cyclopropylmethyl)-5-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-(cyclopropylmethyl)-5-[(2-isopropyl-4-methylpyrimidin-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1581264
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6673357
• LogD (pH = 7.4): -1.8306358
• Log P: 1.4032238
• Molar Refractivity: 115.6511 cm^3
• Polarizability: 38.745663 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.26
• LOG S: -3.53
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5