N-[(2R)-1-(benzyloxy)-3-hydroxypropan-2-yl]-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 472625
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N[C@@H](COCc1ccccc1)CO
• Canonical SMILES: OC[C@@H](NC(=O)c1nnn(c1)C1CCCCC1)COCc1ccccc1
• InChI: InChI=1S/C19H26N4O3/c24-12-16(14-26-13-15-7-3-1-4-8-15)20-19(25)18-11-23(22-21-18)17-9-5-2-6-10-17/h1,3-4,7-8,11,16-17,24H,2,5-6,9-10,12-14H2,(H,20,25)/t16-/m1/s1
• InChIKey: MIEUZDLSMLFGKA-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-1-(benzyloxy)-3-hydroxypropan-2-yl]-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(2R)-1-(benzyloxy)-3-hydroxypropan-2-yl]-1-cyclohexyl-1,2,3-triazole-4-carboxamide
• 别名: N-[(1R)-2-(benzyloxy)-1-(hydroxymethyl)ethyl]-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.778402
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3268297
• LogD (pH = 7.4): 2.3268137
• Log P: 2.32683
• 摩尔折射率: 109.5543 cm^3
• 极化性: 37.636543 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.9
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 8