4-[5-(morpholin-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase编号: 486710
• 分子式: C16H18F3N5O2
• 平均质量: 369.3416296
• 单一同位素质量: 369.1412595
• SMILES: n1c(n(nc1c1ccc(C(=O)N)cc1)CC(F)(F)F)CC1OCCNC1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nn(c(n1)CC1CNCCO1)CC(F)(F)F
• InChI: InChI=1S/C16H18F3N5O2/c17-16(18,19)9-24-13(7-12-8-21-5-6-26-12)22-15(23-24)11-3-1-10(2-4-11)14(20)25/h1-4,12,21H,5-9H2,(H2,20,25)
• InChIKey: MOQYSZRXSJJMJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(morpholin-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC传统名: 4-[5-(morpholin-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]benzamide
• 别名: 4-[5-(morpholin-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.912278
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.257663
• LogD (pH = 7.4): 0.4932388
• Log P: 1.402689
• 摩尔折射率: 110.0942 cm^3
• 极化性: 32.948597 Å^3
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.73
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 6