(2E)-N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 532814
• 分子式: C20H23N5OS2
• 平均质量: 413.55952
• 单一同位素质量: 413.13440238
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1sccc1)SCc1ccncc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)/C=C/c2cccs2)nnc1SCc1ccncc1)C
• InChI: InChI=1S/C20H23N5OS2/c1-15(2)13-25-18(12-22-19(26)6-5-17-4-3-11-27-17)23-24-20(25)28-14-16-7-9-21-10-8-16/h3-11,15H,12-14H2,1-2H3,(H,22,26)/b6-5+
• InChIKey: OUCRSUSYKCVWIK-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-({4-isobutyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-(2-thienyl)acrylamide

理论计算性质

JChem

• Acid pKa: 14.945749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2559798
• LogD (pH = 7.4): 3.3662286
• Log P: 3.367888
• 摩尔折射率: 117.1573 cm^3
• 极化性: 43.813736 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -6.35
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8