5-[(1H-indol-4-ylmethyl)amino]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 595891
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c2c([nH]cc2)ccc1)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cccc2c1cc[nH]2)C(=O)O
• InChI: InChI=1S/C20H22N4O2/c1-2-10-24-18-7-6-14(11-16(18)19(23-24)20(25)26)22-12-13-4-3-5-17-15(13)8-9-21-17/h2-5,8-9,14,21-22H,1,6-7,10-12H2,(H,25,26)
• InChIKey: YUYJTNQYDFGMLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1H-indol-4-ylmethyl)amino]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-[(1H-indol-4-ylmethyl)amino]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-allyl-5-[(1H-indol-4-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.044337
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6816066
• LogD (pH = 7.4): 0.68201184
• Log P: 0.6824996
• Molar Refractivity: 112.3227 cm^3
• Polarizability: 39.401123 Å^3
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.34
• LOG S: -3.75
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 6