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

• ChemBase编号: 794650
• 分子式: C15H21N5OS2
• 平均质量: 351.49014
• 单一同位素质量: 351.11875232
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1sccc1)SCCN(C)C)C
• Canonical SMILES: CN(CCSc1nnc(n1C)CNC(=O)/C=C/c1cccs1)C
• InChI: InChI=1S/C15H21N5OS2/c1-19(2)8-10-23-15-18-17-13(20(15)3)11-16-14(21)7-6-12-5-4-9-22-12/h4-7,9H,8,10-11H2,1-3H3,(H,16,21)/b7-6+
• InChIKey: LYUYEWJRKXRZRZ-VOTSOKGWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.123495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3383502
• LogD (pH = 7.4): 0.4231184
• Log P: 1.4795213
• 摩尔折射率: 99.1305 cm^3
• 极化性: 36.659416 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -4.04
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7