4-({4-methyl-5-[({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)piperidine

• ChemBase编号: 849374
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: n1(c(nnc1SCc1nc2n(c1)cc(cc2)C)CC1CCNCC1)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CSc1nnc(n1C)CC1CCNCC1
• InChI: InChI=1S/C18H24N6S/c1-13-3-4-16-20-15(11-24(16)10-13)12-25-18-22-21-17(23(18)2)9-14-5-7-19-8-6-14/h3-4,10-11,14,19H,5-9,12H2,1-2H3
• InChIKey: UPYRKHHHXQXFNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-methyl-5-[({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)piperidine
• IUPAC传统名: 4-({4-methyl-5-[({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)piperidine
• 别名: 6-methyl-2-({[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]thio}methyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3909438
• LogD (pH = 7.4): -1.1675152
• Log P: 1.6400476
• 摩尔折射率: 104.9629 cm^3
• 极化性: 39.017517 Å^3
• 极化表面积: 60.04 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: 1
• Log P: 1.23
• LOG S: -1.84
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5