1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 766503
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: c1(C(=O)N2C(C(=O)NCc3ncccc3)CNCC2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1CCNCC1C(=O)NCc1ccccn1
• InChI: InChI=1S/C16H20N6O2S/c1-2-12-14(25-21-20-12)16(24)22-8-7-17-10-13(22)15(23)19-9-11-5-3-4-6-18-11/h3-6,13,17H,2,7-10H2,1H3,(H,19,23)
• InChIKey: JVZMXVURGBWNCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• 别名: 1-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.694917
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6064599
• LogD (pH = 7.4): -0.18323565
• Log P: -0.016661432
• 摩尔折射率: 93.468 cm^3
• 极化性: 35.547173 Å^3
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.28
• LOG S: -0.74
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 5