2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(2R)-pyrrolidin-2-ylmethyl]acetamide

• ChemBase编号: 403963
• 分子式: C10H17N5OS
• 平均质量: 255.33988
• 单一同位素质量: 255.11538119
• SMILES: n1c([nH]nc1C)SCC(=O)NC[C@@H]1NCCC1
• Canonical SMILES: O=C(CSc1[nH]nc(n1)C)NC[C@H]1CCCN1
• InChI: InChI=1S/C10H17N5OS/c1-7-13-10(15-14-7)17-6-9(16)12-5-8-3-2-4-11-8/h8,11H,2-6H2,1H3,(H,12,16)(H,13,14,15)/t8-/m1/s1
• InChIKey: WHNZLAIIEYQJHV-MRVPVSSYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(2R)-pyrrolidin-2-ylmethyl]acetamide
• IUPAC传统名: 2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-pyrrolidin-2-ylmethyl]acetamide
• 别名: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]-N-[(2R)-pyrrolidin-2-ylmethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.306323
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.1909604
• LogD (pH = 7.4): -2.4287314
• Log P: -1.6113545
• 摩尔折射率: 68.6628 cm^3
• 极化性: 26.022858 Å^3
• 极化表面积: 82.7 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: 4
• 质子供体: 3
• Log P: 0.4
• LOG S: -1.41
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5