N-{[4-(prop-2-en-1-yl)-5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)benzamide

• ChemBase编号: 490277
• 分子式: C20H24F3N5OS
• 平均质量: 439.4976696
• 单一同位素质量: 439.16536607
• SMILES: n1(c(nnc1CNC(=O)c1c(C(F)(F)F)cccc1)SCCN1CCCC1)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2ccccc2C(F)(F)F)nnc1SCCN1CCCC1
• InChI: InChI=1S/C20H24F3N5OS/c1-2-9-28-17(25-26-19(28)30-13-12-27-10-5-6-11-27)14-24-18(29)15-7-3-4-8-16(15)20(21,22)23/h2-4,7-8H,1,5-6,9-14H2,(H,24,29)
• InChIKey: QVWPCKVUJMROGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(prop-2-en-1-yl)-5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[4-(prop-2-en-1-yl)-5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)benzamide
• 别名: N-[(4-allyl-5-{[2-(1-pyrrolidinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.989022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24227989
• LogD (pH = 7.4): 2.0012226
• Log P: 3.0762782
• 摩尔折射率: 115.1723 cm^3
• 极化性: 41.79723 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -5.22
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 9