N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

• ChemBase编号: 675173
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(c(nnc1)CCC(=O)N[C@H]([C@@H](c1ccccc1)O)c1ccccc1)C
• Canonical SMILES: O=C(N[C@H]([C@@H](c1ccccc1)O)c1ccccc1)CCc1nncn1C
• InChI: InChI=1S/C20H22N4O2/c1-24-14-21-23-17(24)12-13-18(25)22-19(15-8-4-2-5-9-15)20(26)16-10-6-3-7-11-16/h2-11,14,19-20,26H,12-13H2,1H3,(H,22,25)/t19-,20+/m0/s1
• InChIKey: QXKOVWWAQOXIPO-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide
• IUPAC传统名: N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
• 别名: N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.996715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3608656
• LogD (pH = 7.4): 1.3610363
• Log P: 1.3610395
• 摩尔折射率: 101.0365 cm^3
• 极化性: 38.238388 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.07
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7