N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 672490
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)Cc1cccnc1
• InChI: InChI=1S/C18H26N6O2/c1-26-10-9-23(12-14-3-2-8-20-11-14)18(25)17-13-24(22-21-17)16-6-4-15(19)5-7-16/h2-3,8,11,13,15-16H,4-7,9-10,12,19H2,1H3/t15-,16+
• InChIKey: KTWDDFULSKIHKR-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.6305957
• LogD (pH = 7.4): -2.2725918
• Log P: 0.46956816
• Molar Refractivity: 109.6586 cm^3
• Polarizability: 37.6458 Å^3
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.45
• LOG S: -0.58
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 7