N-(propan-2-yl)-1-[(1s,4s)-4-[2-(pyridin-2-ylsulfanyl)acetamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 552971
• 分子式: C19H26N6O2S
• 平均质量: 402.51374
• 单一同位素质量: 402.1837951
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)CSc2ncccc2)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)CSc1ccccn1)C
• InChI: InChI=1S/C19H26N6O2S/c1-13(2)21-19(27)16-11-25(24-23-16)15-8-6-14(7-9-15)22-17(26)12-28-18-5-3-4-10-20-18/h3-5,10-11,13-15H,6-9,12H2,1-2H3,(H,21,27)(H,22,26)/t14-,15+
• InChIKey: QPDZKBZHCQVCTQ-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-1-[(1s,4s)-4-[2-(pyridin-2-ylsulfanyl)acetamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-[(1s,4s)-4-[2-(pyridin-2-ylsulfanyl)acetamido]cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N-isopropyl-1-(cis-4-{[(2-pyridinylthio)acetyl]amino}cyclohexyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.842685
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7436914
• LogD (pH = 7.4): 1.7464899
• Log P: 1.7465397
• 摩尔折射率: 120.4359 cm^3
• 极化性: 41.557514 Å^3
• 极化表面积: 101.8 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: 2
• Log P: 2.01
• LOG S: -5.32
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 6