N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)acetamide

• ChemBase编号: 342077
• 分子式: C17H21N7O2S
• 平均质量: 387.45934
• 单一同位素质量: 387.14774395
• SMILES: c1(n2c(nn1)cccc2)C1CN(CC(=O)Nc2sc(nn2)COC)CCC1
• Canonical SMILES: COCc1nnc(s1)NC(=O)CN1CCCC(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C17H21N7O2S/c1-26-11-15-20-22-17(27-15)18-14(25)10-23-7-4-5-12(9-23)16-21-19-13-6-2-3-8-24(13)16/h2-3,6,8,12H,4-5,7,9-11H2,1H3,(H,18,22,25)
• InChIKey: JJRSEVXAWULFQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)acetamide
• IUPAC传统名: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)acetamide
• 别名: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.188903
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.71854204
• LogD (pH = 7.4): -0.13167338
• Log P: -0.11477974
• 摩尔折射率: 106.2261 cm^3
• 极化性: 38.203487 Å^3
• 极化表面积: 97.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.36
• 极化表面积: 97.54 Å^2
• 可自由旋转的化学键: 6