N-[(3R,4S)-1-(1-acetylpiperidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]pyridazine-3-carboxamide

• ChemBase ID: 710771
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2nnccc2)C1)C(C)C)C1CCN(C(=O)C)CC1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1cccnn1)C1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C19H29N5O2/c1-13(2)16-11-24(15-6-9-23(10-7-15)14(3)25)12-18(16)21-19(26)17-5-4-8-20-22-17/h4-5,8,13,15-16,18H,6-7,9-12H2,1-3H3,(H,21,26)/t16-,18+/m1/s1
• InChIKey: DYXUFEMMFPCGHC-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(1-acetylpiperidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]pyridazine-3-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-(1-acetylpiperidin-4-yl)-4-isopropylpyrrolidin-3-yl]pyridazine-3-carboxamide
• Synonyms: N-[(3R*,4S*)-1-(1-acetyl-4-piperidinyl)-4-isopropyl-3-pyrrolidinyl]-3-pyridazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.678919
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.499914
• LogD (pH = 7.4): -1.8776878
• Log P: -0.33257172
• Molar Refractivity: 101.2415 cm^3
• Polarizability: 38.460255 Å^3
• Polar Surface Area: 78.43 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: 0.15
• LOG S: -3.26
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4