N-(2-methylpropyl)-2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 564736
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1c(n[nH]c1CC(=O)N(Cc1cscc1)CC(C)C)c1ccncc1
• Canonical SMILES: CC(CN(C(=O)Cc1[nH]nc(n1)c1ccncc1)Cc1cscc1)C
• InChI: InChI=1S/C18H21N5OS/c1-13(2)10-23(11-14-5-8-25-12-14)17(24)9-16-20-18(22-21-16)15-3-6-19-7-4-15/h3-8,12-13H,9-11H2,1-2H3,(H,20,21,22)
• InChIKey: PKUXGVZMPBIQEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-(2-methylpropyl)-2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-isobutyl-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.090741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1638386
• LogD (pH = 7.4): 3.088003
• Log P: 3.1660998
• 摩尔折射率: 110.0367 cm^3
• 极化性: 37.97509 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.55
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7