2,2-dimethyl-N-{5-methyl-3-[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]thiophen-2-yl}propanamide

• ChemBase编号: 472399
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(c2c(NC(=O)C(C)(C)C)sc(c2)C)n(nc(n1)C)c1ncccc1
• Canonical SMILES: Cc1sc(c(c1)c1nc(nn1c1ccccn1)C)NC(=O)C(C)(C)C
• InChI: InChI=1S/C18H21N5OS/c1-11-10-13(16(25-11)21-17(24)18(3,4)5)15-20-12(2)22-23(15)14-8-6-7-9-19-14/h6-10H,1-5H3,(H,21,24)
• InChIKey: LEJKLRALSWYAIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-{5-methyl-3-[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]thiophen-2-yl}propanamide
• IUPAC传统名: 2,2-dimethyl-N-{5-methyl-3-[5-methyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]thiophen-2-yl}propanamide
• 别名: 2,2-dimethyl-N-[5-methyl-3-(3-methyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-2-thienyl]propanamide

理论计算性质

JChem

• Acid pKa: 10.518984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7986603
• LogD (pH = 7.4): 4.7984047
• Log P: 4.798724
• 摩尔折射率: 111.3638 cm^3
• 极化性: 37.83086 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.96
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4