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

• ChemBase编号: 700393
• 分子式: C22H30F3N5OS
• 平均质量: 469.5667096
• 单一同位素质量: 469.21231627
• SMILES: n1(c(nnc1CNC(=O)C(CC)CC)SCCN1CCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCC(C(=O)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCCN1CCCC1)CC
• InChI: InChI=1S/C22H30F3N5OS/c1-3-16(4-2)20(31)26-15-19-27-28-21(32-13-12-29-10-5-6-11-29)30(19)18-9-7-8-17(14-18)22(23,24)25/h7-9,14,16H,3-6,10-13,15H2,1-2H3,(H,26,31)
• InChIKey: UXBXPFIRTOCKNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.008072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.380505
• LogD (pH = 7.4): 3.1260467
• Log P: 4.2814717
• 摩尔折射率: 133.8394 cm^3
• 极化性: 46.545563 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.43
• LOG S: -5.76
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8