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

• ChemBase编号: 770579
• 分子式: C20H24N6O2S
• 平均质量: 412.50856
• 单一同位素质量: 412.16814504
• SMILES: n1(c(nnc1CNC(=O)c1ncccc1)SCCN(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)c2ccccn2)nnc1SCCN(C)C
• InChI: InChI=1S/C20H24N6O2S/c1-25(2)11-12-29-20-24-23-18(14-22-19(27)17-9-4-5-10-21-17)26(20)15-7-6-8-16(13-15)28-3/h4-10,13H,11-12,14H2,1-3H3,(H,22,27)
• InChIKey: ICWFYUGHTQVAFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl]pyridine-2-carboxamide
• IUPAC传统名: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl)methyl]pyridine-2-carboxamide
• 别名: N-{[5-{[2-(dimethylamino)ethyl]thio}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.384352
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0662149
• LogD (pH = 7.4): 0.69826704
• Log P: 1.7298474
• 摩尔折射率: 126.5261 cm^3
• 极化性: 44.3925 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 1.41
• LOG S: -4.23
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7