3-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 651119
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: n1(c(nn(c1=O)C)C1CN(c2nc3c(s2)cccc3)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H21N5OS/c1-3-22-15(19-20(2)17(22)23)12-7-6-10-21(11-12)16-18-13-8-4-5-9-14(13)24-16/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3
• InChIKey: FZJFXZLZDIIGNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6019678
• LogD (pH = 7.4): 3.6024253
• Log P: 3.602431
• 摩尔折射率: 94.3224 cm^3
• 极化性: 36.781284 Å^3
• 极化表面积: 52.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.38
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3