N-cyclopropyl-1-[(1s,4s)-4-{[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 863848
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC/C=C/c2c(OC)cccc2)CC1)C(=O)NC1CC1
• Canonical SMILES: COc1ccccc1/C=C/CN[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C22H29N5O2/c1-29-21-7-3-2-5-16(21)6-4-14-23-17-10-12-19(13-11-17)27-15-20(25-26-27)22(28)24-18-8-9-18/h2-7,15,17-19,23H,8-14H2,1H3,(H,24,28)/b6-4+/t17-,19+
• InChIKey: DIXGBSQYJGFMFT-QRXJYFKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[(1s,4s)-4-{[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[(1s,4s)-4-{[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]amino}cyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-cyclopropyl-1-(cis-4-{[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]amino}cyclohexyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.839963
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.341742
• LogD (pH = 7.4): 0.5483843
• Log P: 2.8609295
• Molar Refractivity: 124.6429 cm^3
• Polarizability: 43.13719 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.54
• LOG S: -4.97
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 7