3-(azepane-1-carbonyl)-N,1-dimethyl-N-[2-(pyridin-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 621626
• Molecular Formular: C23H33N5O
• Molecular Mass: 395.54102
• Monoisotopic Mass: 395.2685107
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(CCc1ncccc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCCCCC1)CCc1ccccn1
• InChI: InChI=1S/C23H33N5O/c1-26(16-12-18-9-5-6-13-24-18)19-10-11-21-20(17-19)22(25-27(21)2)23(29)28-14-7-3-4-8-15-28/h5-6,9,13,19H,3-4,7-8,10-12,14-17H2,1-2H3
• InChIKey: IEGBKFAEDQQNQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-carbonyl)-N,1-dimethyl-N-[2-(pyridin-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 3-(azepane-1-carbonyl)-N,1-dimethyl-N-[2-(pyridin-2-yl)ethyl]-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 3-(1-azepanylcarbonyl)-N,1-dimethyl-N-[2-(2-pyridinyl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.46450672
• LogD (pH = 7.4): 1.1360325
• Log P: 2.7435446
• Molar Refractivity: 127.7471 cm^3
• Polarizability: 44.209423 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.38
• LOG S: -4.23
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5