N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase ID: 733811
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: n1[nH]c2c(c1CCC(=O)NCC(N1CCCC1)c1occc1)CCCC2
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C20H28N4O2/c25-20(10-9-17-15-6-1-2-7-16(15)22-23-17)21-14-18(19-8-5-13-26-19)24-11-3-4-12-24/h5,8,13,18H,1-4,6-7,9-12,14H2,(H,21,25)(H,22,23)
• InChIKey: DHOAMKIEAUOERN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC Traditional name: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• Synonyms: N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.096988
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.28641394
• LogD (pH = 7.4): 1.4720734
• Log P: 2.1356728
• Molar Refractivity: 101.6966 cm^3
• Polarizability: 38.65603 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.13
• LOG S: -3.62
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 7