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

• ChemBase编号: 860190
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1ccc(cc1)OC)SCCN(C)C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NCc1nnc(n1C)SCCN(C)C
• InChI: InChI=1S/C18H25N5O2S/c1-22(2)11-12-26-18-21-20-16(23(18)3)13-19-17(24)10-7-14-5-8-15(25-4)9-6-14/h5-10H,11-13H2,1-4H3,(H,19,24)/b10-7+
• InChIKey: QWCJVHQLHRBOMK-JXMROGBWSA-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-(4-methoxyphenyl)prop-2-enamide
• IUPAC传统名: (2E)-N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
• 别名: (2E)-N-[(5-{[2-(dimethylamino)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-(4-methoxyphenyl)acrylamide

理论计算性质

JChem

• Acid pKa: 15.135607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4089029
• LogD (pH = 7.4): 0.35256577
• Log P: 1.4089687
• 摩尔折射率: 108.7038 cm^3
• 极化性: 40.50682 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 0.59
• LOG S: -3.97
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7