4-(4-ethyl-1H-pyrazol-5-yl)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine

• ChemBase编号: 839805
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C18H24N6OS/c1-3-13-10-19-21-17(13)14-6-8-24(9-7-14)11-15-4-5-16(25-15)26-18-22-20-12-23(18)2/h4-5,10,12,14H,3,6-9,11H2,1-2H3,(H,19,21)
• InChIKey: BRIJPBHRMBIRSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethyl-1H-pyrazol-5-yl)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine
• IUPAC传统名: 4-(4-ethyl-2H-pyrazol-3-yl)-1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine
• 别名: 4-(4-ethyl-1H-pyrazol-5-yl)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)piperidine

理论计算性质

JChem

• Acid pKa: 15.499746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07803293
• LogD (pH = 7.4): 1.8298197
• Log P: 2.4573448
• 摩尔折射率: 106.5397 cm^3
• 极化性: 39.34076 Å^3
• 极化表面积: 75.77 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: 1
• Log P: 2.35
• LOG S: -2.92
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 6