N-(2-methylpropyl)-1-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 564184
• 分子式: C19H26N6O2S
• 平均质量: 402.51374
• 单一同位素质量: 402.1837951
• SMILES: c1(nnn(c1)C1CCN(C(=O)CSc2ncccc2)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)CSc1ccccn1)C
• InChI: InChI=1S/C19H26N6O2S/c1-14(2)11-21-19(27)16-12-25(23-22-16)15-6-9-24(10-7-15)18(26)13-28-17-5-3-4-8-20-17/h3-5,8,12,14-15H,6-7,9-11,13H2,1-2H3,(H,21,27)
• InChIKey: MITWRQHVDVVIFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-1-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-1-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-isobutyl-1-{1-[(2-pyridinylthio)acetyl]-4-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.721994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3437959
• LogD (pH = 7.4): 1.3465892
• Log P: 1.3466436
• 摩尔折射率: 120.95 cm^3
• 极化性: 41.63512 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -5.0
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6