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

• ChemBase ID: 823511
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1nc2c(n1CCNC(=O)CCc1c3c(n[nH]1)CCCC3)cccc2
• Canonical SMILES: O=C(CCc1[nH]nc2c1CCCC2)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C18H22N6O/c25-18(10-9-15-13-5-1-2-6-14(13)20-21-15)19-11-12-24-17-8-4-3-7-16(17)22-23-24/h3-4,7-8H,1-2,5-6,9-12H2,(H,19,25)(H,20,21)
• InChIKey: CMHMVDINUPOOJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.36959
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1192877
• LogD (pH = 7.4): 2.120166
• Log P: 2.1201773
• Molar Refractivity: 106.7679 cm^3
• Polarizability: 37.063606 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.48
• LOG S: -2.93
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6