1-(piperidin-3-ylmethyl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 581114
• 分子式: C15H23N7OS
• 平均质量: 349.45442
• 单一同位素质量: 349.16847939
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1snnc1C(C)C
• InChI: InChI=1S/C15H23N7OS/c1-10(2)14-13(24-21-19-14)7-17-15(23)12-9-22(20-18-12)8-11-4-3-5-16-6-11/h9-11,16H,3-8H2,1-2H3,(H,17,23)
• InChIKey: ROZAMSGHEMOJAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-3-ylmethyl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.472058
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7841132
• LogD (pH = 7.4): -1.3115393
• Log P: 1.2477844
• 摩尔折射率: 104.2847 cm^3
• 极化性: 34.763172 Å^3
• 极化表面积: 97.62 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: 6
• 质子供体: 2
• Log P: -0.02
• LOG S: -3.04
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6