N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 438060
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: n1c([nH]nc1C)SCCNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H22N6OS/c1-12-19-16(21-20-12)24-10-7-18-15(23)14(22-8-2-3-9-22)13-5-4-6-17-11-13/h4-6,11,14H,2-3,7-10H2,1H3,(H,18,23)(H,19,20,21)
• InChIKey: NOCRXKQTFVCBQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.371969
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.15609476
• LogD (pH = 7.4): 1.0851319
• Log P: 1.0601643
• 摩尔折射率: 96.5439 cm^3
• 极化性: 36.5295 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: 0.74
• LOG S: -1.06
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 7