4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidine

• ChemBase编号: 711693
• 分子式: C17H24N8S
• 平均质量: 372.49106
• 单一同位素质量: 372.18446381
• SMILES: c1(n(c(nn1)C1CCN(c2sc(nn2)CCC)CC1)C)Cn1nccc1
• Canonical SMILES: CCCc1nnc(s1)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C17H24N8S/c1-3-5-15-20-22-17(26-15)24-10-6-13(7-11-24)16-21-19-14(23(16)2)12-25-9-4-8-18-25/h4,8-9,13H,3,5-7,10-12H2,1-2H3
• InChIKey: CIUXGGDHPKHKDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidine
• IUPAC传统名: 4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidine
• 别名: 4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5708665
• LogD (pH = 7.4): 1.5717645
• Log P: 1.5717759
• 摩尔折射率: 116.1073 cm^3
• 极化性: 37.732483 Å^3
• 极化表面积: 77.55 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: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.74
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6