5-({[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-2-(trifluoromethyl)pyridine

• ChemBase编号: 544421
• 分子式: C16H20F3N5S
• 平均质量: 371.4237096
• 单一同位素质量: 371.13915133
• SMILES: n1(c(nnc1SCc1cnc(C(F)(F)F)cc1)CC1CCNCC1)C
• Canonical SMILES: Cn1c(SCc2ccc(nc2)C(F)(F)F)nnc1CC1CCNCC1
• InChI: InChI=1S/C16H20F3N5S/c1-24-14(8-11-4-6-20-7-5-11)22-23-15(24)25-10-12-2-3-13(21-9-12)16(17,18)19/h2-3,9,11,20H,4-8,10H2,1H3
• InChIKey: NWZAGGKCODKVAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-2-(trifluoromethyl)pyridine
• IUPAC传统名: 5-({[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl}methyl)-2-(trifluoromethyl)pyridine
• 别名: 5-({[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-2-(trifluoromethyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.71947044
• LogD (pH = 7.4): -0.262132
• Log P: 2.512433
• 摩尔折射率: 93.9119 cm^3
• 极化性: 34.493843 Å^3
• 极化表面积: 55.63 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: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.93
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5