3-(dimethylamino)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}benzamide

• ChemBase编号: 853580
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: n1(c(nnc1)SCCNC(=O)c1cc(N(C)C)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)N(C)C)NCCSc1nncn1C
• InChI: InChI=1S/C14H19N5OS/c1-18(2)12-6-4-5-11(9-12)13(20)15-7-8-21-14-17-16-10-19(14)3/h4-6,9-10H,7-8H2,1-3H3,(H,15,20)
• InChIKey: AVNXWTUZWKJJQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylamino)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}benzamide
• IUPAC传统名: 3-(dimethylamino)-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}benzamide
• 别名: 3-(dimethylamino)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.103498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1472216
• LogD (pH = 7.4): 1.154766
• Log P: 1.154863
• 摩尔折射率: 89.0538 cm^3
• 极化性: 32.04191 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.78
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6