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

• ChemBase编号: 568277
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2nc3c(s2)cccc3)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H21N5O2S/c1-3-23-15(20-21(2)18(23)25)12-7-6-10-22(11-12)17(24)16-19-13-8-4-5-9-14(13)26-16/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3
• InChIKey: YHSBCDQORDSFBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1,3-benzothiazole-2-carbonyl)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-benzothiazole-2-carbonyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-[1-(1,3-benzothiazol-2-ylcarbonyl)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): 2.4856744
• LogD (pH = 7.4): 2.4856746
• Log P: 2.4856746
• 摩尔折射率: 98.7695 cm^3
• 极化性: 38.53151 Å^3
• 极化表面积: 69.11 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: 4
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.26
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3