N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 549019
• Molecular Formular: C16H26N8O2
• Molecular Mass: 362.43004
• Monoisotopic Mass: 362.21787211
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NC(c1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1C(NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)C
• InChI: InChI=1S/C16H26N8O2/c1-11(15-21-18-10-23(15)7-8-26-2)19-16(25)14-9-24(22-20-14)13-5-3-12(17)4-6-13/h9-13H,3-8,17H2,1-2H3,(H,19,25)/t11?,12-,13+
• InChIKey: WPXNZSWFDTXCKY-YHWZYXNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.691354
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.7777188
• LogD (pH = 7.4): -3.4892027
• Log P: -0.92854184
• Molar Refractivity: 108.8074 cm^3
• Polarizability: 36.30885 Å^3
• Polar Surface Area: 125.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.67
• LOG S: -1.73
• Polar Surface Area: 125.77 Å^2
• Rotatable Bonds: 7