1-(1H-pyrazol-1-ylmethyl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclopropane-1-carboxamide

• ChemBase ID: 685392
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: C1(C(=O)NC2c3c(n(nc3)c3ncccc3)CCC2)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C20H22N6O/c27-19(20(8-9-20)14-25-12-4-11-22-25)24-16-5-3-6-17-15(16)13-23-26(17)18-7-1-2-10-21-18/h1-2,4,7,10-13,16H,3,5-6,8-9,14H2,(H,24,27)
• InChIKey: DKBIBAOHUVRBSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-pyrazol-1-ylmethyl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-(pyrazol-1-ylmethyl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]cyclopropane-1-carboxamide
• Synonyms: 1-(1H-pyrazol-1-ylmethyl)-N-(1-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-4-yl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.841792
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1078238
• LogD (pH = 7.4): 2.1080701
• Log P: 2.1080732
• Molar Refractivity: 113.0818 cm^3
• Polarizability: 38.490723 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.76
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5