2-[1-(2,3-dihydro-1H-inden-4-yl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 793662
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c1(n(nc(n1)CC(=O)N)c1c2c(ccc1)CCC2)c1nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)c1nc(nn1c1cccc2c1CCC2)CC(=O)N
• InChI: InChI=1S/C17H18N6OS/c1-19-17-20-12(9-25-17)16-21-15(8-14(18)24)22-23(16)13-7-3-5-10-4-2-6-11(10)13/h3,5,7,9H,2,4,6,8H2,1H3,(H2,18,24)(H,19,20)
• InChIKey: IHOXVWSEEJNVTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-4-yl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-4-yl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(2,3-dihydro-1H-inden-4-yl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.6387825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0936158
• LogD (pH = 7.4): 3.093757
• Log P: 3.0937588
• 摩尔折射率: 108.8708 cm^3
• 极化性: 37.09593 Å^3
• 极化表面积: 98.72 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: 2
• Log P: 2.19
• LOG S: -3.65
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5