4-(1H-1,2,3,4-tetrazol-1-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide

• ChemBase编号: 377141
• 分子式: C16H13F3N6O
• 平均质量: 362.3092296
• 单一同位素质量: 362.11029373
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NC(C(F)(F)F)c2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C16H13F3N6O/c17-16(18,19)14(13-2-1-7-20-8-13)22-15(26)12-5-3-11(4-6-12)9-25-10-21-23-24-25/h1-8,10,14H,9H2,(H,22,26)
• InChIKey: IIXLRKUUDGLOJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,2,3,4-tetrazol-1-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide
• IUPAC传统名: 4-(1,2,3,4-tetrazol-1-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide
• 别名: 4-(1H-tetrazol-1-ylmethyl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.898187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6121126
• LogD (pH = 7.4): 1.6723263
• Log P: 1.6731652
• 摩尔折射率: 99.6983 cm^3
• 极化性: 31.365185 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 1.86
• LOG S: -2.13
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6